 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:04:50
 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       =    18.0000000000
 C/A-ratio  =     0.2358579101
  
  Lattice vectors:
  
 A1 = (  18.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  18.0000000000,   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:    1    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    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      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   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 = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10298
   dimension x,y,z NGX =   168 NGY =  168 NGZ =   40
   dimension x,y,z NGXF=   336 NGYF=  336 NGZF=   80
   support grid    NGXF=   336 NGYF=  336 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.  41.51 41.51  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=  -0.740E-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.               =     458.51      3094.16
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.317141  0.599309  1.368451  0.100578
  Thomas-Fermi vector in A             =   1.200826
 
 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 :     1375.52
      direct lattice vectors                 reciprocal lattice vectors
    18.000000000  0.000000000  0.000000000     0.055555556  0.000000000  0.000000000
     0.000000000 18.000000000  0.000000000     0.000000000  0.055555556  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    18.000000000 18.000000000  4.245442381     0.055555556  0.055555556  0.235546713


 
 k-points in units of 2pi/SCALE and weight: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.05888668       0.500
   0.00000000  0.00000000  0.11777336       0.250
 
 k-points in reciprocal lattice and weights: read from INCAR                         
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.25000000       0.500
   0.00000000  0.00000000  0.50000000       0.250
 
 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:   70659
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:   70732
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:   70628

 maximum and minimum number of plane-waves per node :      8978     8732

 maximum number of plane-waves:     70732
 maximum index in each direction: 
   IXMAX=   41   IYMAX=   41   IZMAX=    9
   IXMIN=  -41   IYMIN=  -41   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   103778. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5507. kBytes
   fftplans  :      23643. kBytes
   grid      :      42505. kBytes
   one-center:          3. kBytes
   wavefun   :       2120. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 83   NGY = 83   NGZ = 19
  (NGX  =336   NGY  =336   NGZ  = 80)
  gives a total of 130891 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=   0.159
 Maximum number of real-space cells 2x 2x 6
 Maximum number of reciprocal cells 4x 4x 1

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.3934: real time    0.4029
    SETDIJ:  cpu time    0.0017: real time    0.0018
     EDDAV:  cpu time    0.2830: real time    0.2860
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    0.6789: real time    0.6915

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.8230834E+02  (-0.2384741E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -681.36145780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696256
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -62.65867583
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        82.30833909 eV

  energy without entropy =       82.30833909  energy(sigma->0) =       82.30833909


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




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


     EDDAV:  cpu time    0.3919: real time    0.3932
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    0.3927: real time    0.3940

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.8359267E+02  (-0.7301526E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -681.36145780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696256
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -146.25134399
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        -1.28432907 eV

  energy without entropy =       -1.28432907  energy(sigma->0) =       -1.28432907


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




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


     EDDAV:  cpu time    0.3434: real time    0.3451
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.3434: real time    0.3452

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.2020862E+02  (-0.2020172E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -681.36145780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696256
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.45996819
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.49295327 eV

  energy without entropy =      -21.49295327  energy(sigma->0) =      -21.49295327


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




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


     EDDAV:  cpu time    0.4172: real time    0.4189
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.4174: real time    0.4191

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.5099721E+00  (-0.5099478E+00)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -681.36145780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696256
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.96994029
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00292537 eV

  energy without entropy =      -22.00292537  energy(sigma->0) =      -22.00292537


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




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


     EDDAV:  cpu time    0.3449: real time    0.3460
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1634: real time    0.1639
    MIXING:  cpu time    0.0139: real time    0.0145
    --------------------------------------------
      LOOP:  cpu time    0.5224: real time    0.5245

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.7978783E-03  (-0.7978509E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540344 magnetization 

 Broyden mixing:
  rms(total) = 0.84960E+00    rms(broyden)= 0.84958E+00
  rms(prec ) = 0.92431E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -681.36145780
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64696256
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -166.97073816
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00372325 eV

  energy without entropy =      -22.00372325  energy(sigma->0) =      -22.00372325


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




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


    POTLOK:  cpu time    0.3730: real time    0.3742
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3636: real time    0.3646
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1600: real time    0.1604
    MIXING:  cpu time    0.0143: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time    0.9131: real time    0.9158

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1623759E+01  (-0.5108234E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3019679 magnetization 

 Broyden mixing:
  rms(total) = 0.46797E+00    rms(broyden)= 0.46797E+00
  rms(prec ) = 0.49657E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2578
  1.2578

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -700.19752905
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70119005
  PAW double counting   =       504.80258067     -506.78049043
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.35649305
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.37996396 eV

  energy without entropy =      -20.37996396  energy(sigma->0) =      -20.37996396


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




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


    POTLOK:  cpu time    0.3774: real time    0.3786
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3235: real time    0.3243
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1602: real time    0.1606
    MIXING:  cpu time    0.0141: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time    0.8775: real time    0.8800

 eigenvalue-minimisations  :    82
 total energy-change (2. order) : 0.3164191E+00  (-0.1554123E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3083819 magnetization 

 Broyden mixing:
  rms(total) = 0.23698E+00    rms(broyden)= 0.23697E+00
  rms(prec ) = 0.25085E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3840
  0.7659  2.0022

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -708.36227046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15972255
  PAW double counting   =       686.89397154     -688.95227244
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.25347388
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06354485 eV

  energy without entropy =      -20.06354485  energy(sigma->0) =      -20.06354485


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




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


    POTLOK:  cpu time    0.3783: real time    0.3801
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3676: real time    0.3684
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1607: real time    0.1611
    MIXING:  cpu time    0.0142: real time    0.0142
    --------------------------------------------
      LOOP:  cpu time    0.9230: real time    0.9261

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.6783744E-01  (-0.4107248E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2934846 magnetization 

 Broyden mixing:
  rms(total) = 0.85762E-01    rms(broyden)= 0.85761E-01
  rms(prec ) = 0.90261E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5022
  2.1273  1.6781  0.7013

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -714.46135711
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51510435
  PAW double counting   =       843.52195696     -845.62690267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.39528679
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99570741 eV

  energy without entropy =      -19.99570741  energy(sigma->0) =      -19.99570741


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




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


    POTLOK:  cpu time    0.3809: real time    0.3821
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3725: real time    0.3735
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.1597: real time    0.1602
    MIXING:  cpu time    0.0160: real time    0.0160
    --------------------------------------------
      LOOP:  cpu time    0.9319: real time    0.9346

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.7229622E-02  (-0.3023736E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953035 magnetization 

 Broyden mixing:
  rms(total) = 0.15345E-01    rms(broyden)= 0.15345E-01
  rms(prec ) = 0.19557E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4074
  2.3296  1.5937  0.9912  0.7150

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -714.62065722
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51329302
  PAW double counting   =       900.29498140     -902.37779203
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.24908082
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98847779 eV

  energy without entropy =      -19.98847779  energy(sigma->0) =      -19.98847779


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




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


    POTLOK:  cpu time    0.3850: real time    0.3862
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.3693: real time    0.3702
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1601: real time    0.1606
    MIXING:  cpu time    0.0144: real time    0.0144
    --------------------------------------------
      LOOP:  cpu time    0.9296: real time    0.9322

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.4799565E-03  (-0.1348810E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954637 magnetization 

 Broyden mixing:
  rms(total) = 0.78460E-02    rms(broyden)= 0.78459E-02
  rms(prec ) = 0.11999E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4952
  2.2648  1.9366  1.6932  0.7099  0.8718

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -715.26814268
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53855011
  PAW double counting   =       909.07266373     -911.15601155
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.62583528
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98799783 eV

  energy without entropy =      -19.98799783  energy(sigma->0) =      -19.98799783


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




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


    POTLOK:  cpu time    0.3850: real time    0.3862
    SETDIJ:  cpu time    0.1537: real time    0.1546
     EDDAV:  cpu time    0.2949: real time    0.2956
       DOS:  cpu time    0.0006: real time    0.0006
    CHARGE:  cpu time    0.1612: real time    0.1616
    MIXING:  cpu time    0.0154: real time    0.0154
    --------------------------------------------
      LOOP:  cpu time    1.0108: real time    1.0141

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.4702342E-03  (-0.7382278E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952555 magnetization 

 Broyden mixing:
  rms(total) = 0.38528E-02    rms(broyden)= 0.38528E-02
  rms(prec ) = 0.68720E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5802
  2.8837  2.3767  0.7100  1.3962  0.9902  1.1243

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -716.08061427
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56094945
  PAW double counting   =       907.11295141     -909.19602346
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.83650904
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98846807 eV

  energy without entropy =      -19.98846807  energy(sigma->0) =      -19.98846807


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




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


    POTLOK:  cpu time    0.3902: real time    0.3916
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.3226: real time    0.3234
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1603: real time    0.1607
    MIXING:  cpu time    0.0149: real time    0.0149
    --------------------------------------------
      LOOP:  cpu time    0.8888: real time    0.8914

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4781415E-03  (-0.1716061E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953033 magnetization 

 Broyden mixing:
  rms(total) = 0.22907E-02    rms(broyden)= 0.22907E-02
  rms(prec ) = 0.43218E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8014
  3.6939  2.3849  2.3849  1.4806  0.7106  1.0405  0.9147

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -716.49779692
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56703177
  PAW double counting   =       906.44793793     -908.52888009
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.42801674
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98894621 eV

  energy without entropy =      -19.98894621  energy(sigma->0) =      -19.98894621


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




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


    POTLOK:  cpu time    0.3920: real time    0.3933
    SETDIJ:  cpu time    0.0020: real time    0.0021
     EDDAV:  cpu time    0.3328: real time    0.3345
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1601: real time    0.1604
    MIXING:  cpu time    0.0152: real time    0.0153
    --------------------------------------------
      LOOP:  cpu time    0.9026: real time    0.9060

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.7054016E-03  (-0.2825234E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951565 magnetization 

 Broyden mixing:
  rms(total) = 0.12475E-02    rms(broyden)= 0.12475E-02
  rms(prec ) = 0.20039E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8017
  4.3299  2.5495  2.1234  1.5372  0.7108  0.8878  1.1376  1.1376

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.08030022
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57751705
  PAW double counting   =       905.11433584     -907.19546665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.85651548
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98965161 eV

  energy without entropy =      -19.98965161  energy(sigma->0) =      -19.98965161


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




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


    POTLOK:  cpu time    0.3920: real time    0.3932
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3591: real time    0.3602
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1610: real time    0.1615
    MIXING:  cpu time    0.0167: real time    0.0168
    --------------------------------------------
      LOOP:  cpu time    0.9312: real time    0.9342

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.5266792E-03  (-0.2560908E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951677 magnetization 

 Broyden mixing:
  rms(total) = 0.85084E-03    rms(broyden)= 0.85084E-03
  rms(prec ) = 0.13705E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0770
  5.9567  2.9529  2.3178  2.3178  1.4756  0.7108  0.9124  1.0246  1.0246

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.16542846
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57686412
  PAW double counting   =       904.63183329     -906.71294341
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.77128168
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99017829 eV

  energy without entropy =      -19.99017829  energy(sigma->0) =      -19.99017829


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




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


    POTLOK:  cpu time    0.3885: real time    0.3898
    SETDIJ:  cpu time    0.0016: real time    0.0016
     EDDAV:  cpu time    0.2791: real time    0.2798
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1605: real time    0.1609
    MIXING:  cpu time    0.0176: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    0.8479: real time    0.8503

 eigenvalue-minimisations  :    62
 total energy-change (2. order) :-0.6624198E-03  (-0.6694165E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951576 magnetization 

 Broyden mixing:
  rms(total) = 0.39069E-03    rms(broyden)= 0.39069E-03
  rms(prec ) = 0.66694E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1316
  6.5609  3.2992  2.5183  1.8946  1.8946  1.4599  0.7107  1.0940  0.9580  0.9261

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.26785196
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57669668
  PAW double counting   =       905.33521809     -907.41647247
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.66920889
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99084071 eV

  energy without entropy =      -19.99084071  energy(sigma->0) =      -19.99084071


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




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


    POTLOK:  cpu time    0.3849: real time    0.3864
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3511: real time    0.3520
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1590: real time    0.1594
    MIXING:  cpu time    0.0161: real time    0.0163
    --------------------------------------------
      LOOP:  cpu time    0.9139: real time    0.9167

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.2726826E-03  (-0.2668950E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951380 magnetization 

 Broyden mixing:
  rms(total) = 0.31978E-03    rms(broyden)= 0.31978E-03
  rms(prec ) = 0.43823E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3376
  7.5403  4.5189  2.8554  2.3932  2.2070  1.4501  0.7107  0.9101  1.0535  1.0374
  1.0374

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.27279188
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57567177
  PAW double counting   =       905.50087958     -907.58198751
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.66366320
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99111339 eV

  energy without entropy =      -19.99111339  energy(sigma->0) =      -19.99111339


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




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


    POTLOK:  cpu time    0.3813: real time    0.3825
    SETDIJ:  cpu time    0.0017: real time    0.0017
     EDDAV:  cpu time    0.3595: real time    0.3606
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1592: real time    0.1597
    MIXING:  cpu time    0.0169: real time    0.0169
    --------------------------------------------
      LOOP:  cpu time    0.9196: real time    0.9224

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.1124518E-03  (-0.1003619E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951478 magnetization 

 Broyden mixing:
  rms(total) = 0.14296E-03    rms(broyden)= 0.14296E-03
  rms(prec ) = 0.20205E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3145
  7.4767  4.7610  2.6185  2.6185  2.2632  1.8046  1.3912  0.7107  1.2251  0.9119
  0.9965  0.9965

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.27996724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57518294
  PAW double counting   =       905.26023689     -907.34128262
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.65617365
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99122584 eV

  energy without entropy =      -19.99122584  energy(sigma->0) =      -19.99122584


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




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


    POTLOK:  cpu time    0.3799: real time    0.3811
    SETDIJ:  cpu time    0.0019: real time    0.0019
     EDDAV:  cpu time    0.3601: real time    0.3610
       DOS:  cpu time    0.0009: real time    0.0009
    CHARGE:  cpu time    0.1598: real time    0.1604
    MIXING:  cpu time    0.0177: real time    0.0179
    --------------------------------------------
      LOOP:  cpu time    0.9204: real time    0.9232

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.3827167E-04  (-0.6092875E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.73156E-04    rms(broyden)= 0.73155E-04
  rms(prec ) = 0.10239E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4679
  8.2630  5.7936  3.6115  2.6030  2.4397  2.2169  1.4387  0.7107  1.0582  1.0582
  0.9105  0.9890  0.9890

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.28751653
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57524669
  PAW double counting   =       905.20052014     -907.28164869
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64864357
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99126412 eV

  energy without entropy =      -19.99126412  energy(sigma->0) =      -19.99126412


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




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


    POTLOK:  cpu time    0.3805: real time    0.3823
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    0.3223: real time    0.3231
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1592: real time    0.1596
    MIXING:  cpu time    0.0166: real time    0.0166
    --------------------------------------------
      LOOP:  cpu time    0.8819: real time    0.8849

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.1749776E-04  (-0.4398543E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951431 magnetization 

 Broyden mixing:
  rms(total) = 0.66897E-04    rms(broyden)= 0.66897E-04
  rms(prec ) = 0.75423E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6036
  8.7038  6.2396  4.1322  3.0587  2.5083  2.4050  2.1829  1.4160  0.7107  1.1878
  0.9098  0.9994  0.9994  0.9971

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29157833
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527540
  PAW double counting   =       905.22112838     -907.30225125
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64463366
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128161 eV

  energy without entropy =      -19.99128161  energy(sigma->0) =      -19.99128161


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




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


    POTLOK:  cpu time    0.3898: real time    0.3913
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    0.3142: real time    0.3150
       DOS:  cpu time    0.0010: real time    0.0010
    CHARGE:  cpu time    0.1596: real time    0.1600
    MIXING:  cpu time    0.0167: real time    0.0167
    --------------------------------------------
      LOOP:  cpu time    0.8835: real time    0.8863

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.7093128E-05  (-0.9501526E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951419 magnetization 

 Broyden mixing:
  rms(total) = 0.23302E-04    rms(broyden)= 0.23302E-04
  rms(prec ) = 0.26586E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5624
  9.3274  6.4772  4.4049  3.0609  2.4587  2.4587  2.1930  1.4322  0.7107  1.1079
  1.0521  0.9984  0.9984  0.9090  0.8465

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29399779
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57532802
  PAW double counting   =       905.26036144     -907.34146438
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64229384
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128871 eV

  energy without entropy =      -19.99128871  energy(sigma->0) =      -19.99128871


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




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


    POTLOK:  cpu time    0.3886: real time    0.3899
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3607: real time    0.3618
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1601: real time    0.1605
    MIXING:  cpu time    0.0177: real time    0.0177
    --------------------------------------------
      LOOP:  cpu time    0.9294: real time    0.9322

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.3343085E-06  (-0.1314819E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.19470E-04    rms(broyden)= 0.19470E-04
  rms(prec ) = 0.21519E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6526
  9.5684  6.8003  4.7972  3.5125  2.8566  2.3623  2.1962  2.1962  1.4222  0.7107
  1.1852  1.0027  1.0027  1.0103  0.9153  0.9029

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29314503
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528352
  PAW double counting   =       905.25696742     -907.33806206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64311074
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128904 eV

  energy without entropy =      -19.99128904  energy(sigma->0) =      -19.99128904


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




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


    POTLOK:  cpu time    0.3833: real time    0.3845
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    0.3155: real time    0.3163
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1600: real time    0.1604
    MIXING:  cpu time    0.0180: real time    0.0180
    --------------------------------------------
      LOOP:  cpu time    0.8794: real time    0.8820

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.6924316E-06  (-0.9406858E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951434 magnetization 

 Broyden mixing:
  rms(total) = 0.54422E-05    rms(broyden)= 0.54421E-05
  rms(prec ) = 0.65357E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5635
  9.6582  6.8181  4.8554  3.5262  2.7579  2.3857  2.3857  2.1506  1.4246  0.7107
  1.1727  1.0369  1.0086  1.0086  0.9081  0.9081  0.8640

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29330761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528426
  PAW double counting   =       905.24754226     -907.32864139
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64294511
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128973 eV

  energy without entropy =      -19.99128973  energy(sigma->0) =      -19.99128973


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




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


    POTLOK:  cpu time    0.3818: real time    0.3831
    SETDIJ:  cpu time    0.0020: real time    0.0020
     EDDAV:  cpu time    0.3699: real time    0.3708
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1597: real time    0.1600
    MIXING:  cpu time    0.0215: real time    0.0215
    --------------------------------------------
      LOOP:  cpu time    0.9353: real time    0.9379

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.1273906E-06  (-0.2975487E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951431 magnetization 

 Broyden mixing:
  rms(total) = 0.39467E-05    rms(broyden)= 0.39467E-05
  rms(prec ) = 0.47098E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6295
  9.6708  6.9692  5.1206  4.0054  3.0172  2.6676  2.3014  2.3014  2.1617  1.4194
  0.7107  1.2000  1.0096  1.0096  1.0016  0.9135  0.9252  0.9252

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29333942
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528480
  PAW double counting   =       905.24673765     -907.32783867
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64291207
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128986 eV

  energy without entropy =      -19.99128986  energy(sigma->0) =      -19.99128986


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




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


    POTLOK:  cpu time    0.3900: real time    0.3912
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.3103: real time    0.3119
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1593: real time    0.1597
    MIXING:  cpu time    0.0197: real time    0.0198
    --------------------------------------------
      LOOP:  cpu time    0.8814: real time    0.8846

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.2212823E-06  (-0.1100702E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951429 magnetization 

 Broyden mixing:
  rms(total) = 0.23572E-05    rms(broyden)= 0.23572E-05
  rms(prec ) = 0.25703E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6050
  9.7619  7.0079  5.4750  4.3845  3.2567  2.7394  2.3627  2.2958  2.1133  1.4222
  0.7107  1.1906  1.0331  1.0160  1.0160  0.9161  0.9161  0.9386  0.9386

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29333945
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528455
  PAW double counting   =       905.24683142     -907.32793197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64291247
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129008 eV

  energy without entropy =      -19.99129008  energy(sigma->0) =      -19.99129008


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




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


    POTLOK:  cpu time    0.3943: real time    0.3956
    SETDIJ:  cpu time    0.0008: real time    0.0008
     EDDAV:  cpu time    0.3165: real time    0.3173
       DOS:  cpu time    0.0005: real time    0.0005
    CHARGE:  cpu time    0.1600: real time    0.1606
    MIXING:  cpu time    0.0200: real time    0.0200
    --------------------------------------------
      LOOP:  cpu time    0.8921: real time    0.8948

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.3203735E-07  (-0.7401191E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951430 magnetization 

 Broyden mixing:
  rms(total) = 0.14221E-05    rms(broyden)= 0.14221E-05
  rms(prec ) = 0.15315E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6989
  9.8028  7.2541  6.2077  4.7505  3.5722  2.8875  2.6283  2.3212  2.3212  2.1029
  1.4199  0.7107  1.2061  1.0186  1.0186  1.0044  0.9628  0.9628  0.9125  0.9125

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29329112
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528187
  PAW double counting   =       905.24755751     -907.32865779
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64295842
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129011 eV

  energy without entropy =      -19.99129011  energy(sigma->0) =      -19.99129011


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




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


    POTLOK:  cpu time    0.3895: real time    0.3909
    SETDIJ:  cpu time    0.0018: real time    0.0018
     EDDAV:  cpu time    0.3500: real time    0.3509
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.1588: real time    0.1592
    MIXING:  cpu time    0.0228: real time    0.0228
    --------------------------------------------
      LOOP:  cpu time    0.9231: real time    0.9258

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.2626575E-07  (-0.1030109E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951430 magnetization 

 Broyden mixing:
  rms(total) = 0.48228E-06    rms(broyden)= 0.48228E-06
  rms(prec ) = 0.51296E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6347
  9.7894  7.3841  6.3163  4.7686  3.6648  2.9088  2.6884  2.3072  2.3072  2.0944
  1.4203  0.7107  1.2037  1.0233  1.0063  1.0063  0.9090  0.9310  0.9310  0.9785
  0.9785

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29331109
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528272
  PAW double counting   =       905.24793195     -907.32903205
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64293951
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129014 eV

  energy without entropy =      -19.99129014  energy(sigma->0) =      -19.99129014


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




--------------------------------------- Iteration      1(  27)  ---------------------------------------


    POTLOK:  cpu time    0.3924: real time    0.3939
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    0.2895: real time    0.2902
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6822: real time    0.6844

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.2027321E-08  ( 0.5448975E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951430 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.32367348
  Ewald energy   TEWEN  =       369.93879623
  -Hartree energ DENC   =      -717.29332047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528312
  PAW double counting   =       905.24791116     -907.32901128
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -130.64293052
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129014 eV

  energy without entropy =      -19.99129014  energy(sigma->0) =      -19.99129014


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




 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 -60.3342       2 -44.1393       3 -73.9809
 
 
 
 E-fermi :  -8.8126     XC(G=0):  -0.4051     alpha+bet : -0.1561


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.0938      2.00000
      2     -14.2831      2.00000
      3     -10.1232      2.00000
      4      -9.1296      2.00000
      5      -9.1296      2.00000
      6      -0.5198      0.00000
      7      -0.5198      0.00000
      8      -0.3020      0.00000
      9       0.3586      0.00000
     10       0.3586      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.0669      2.00000
      2     -14.6363      2.00000
      3      -9.5144      2.00000
      4      -9.0566      2.00000
      5      -9.0566      2.00000
      6      -1.1022      0.00000
      7      -1.1022      0.00000
      8       0.1787      0.00000
      9       0.8263      0.00000
     10       0.9107      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0394      2.00000
      2     -14.9319      2.00000
      3      -8.9800      2.00000
      4      -8.9800      2.00000
      5      -8.9335      2.00000
      6      -1.5614      0.00000
      7      -1.5614      0.00000
      8       1.1966      0.00000
      9       1.7691      0.00000
     10       2.2819      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
 10.356  13.775   0.000  -0.004   0.000  -0.000   0.018   0.000
 13.775  18.321   0.000  -0.006   0.000  -0.000   0.024  -0.000
  0.000   0.000  -4.450   0.000  -0.000   8.704  -0.000   0.000
 -0.004  -0.006   0.000  -4.481  -0.000  -0.000   8.751   0.000
  0.000   0.000  -0.000  -0.000  -4.450   0.000   0.000   8.704
 -0.000  -0.000   8.704  -0.000   0.000 -19.165   0.000  -0.000
  0.018   0.024  -0.000   8.751   0.000   0.000 -19.233  -0.000
  0.000  -0.000   0.000   0.000   8.704  -0.000  -0.000 -19.165
 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    0.1604: real time    0.1608
    FORLOC:  cpu time    0.0236: real time    0.0236
    FORNL :  cpu time    0.0066: real time    0.0068
    STRESS:  cpu time    0.1507: real time    0.1514
    FORCOR:  cpu time    0.4086: real time    0.4096
    FORHAR:  cpu time    0.1110: real time    0.1115
    MIXING:  cpu time    0.0191: real time    0.0192
    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)   -0.04705

 E6    (eV) :    -0.0337
 E8    (eV) :    -0.0134
 % E8        : 28.40
    FORVDW:  cpu time    0.0136: real time    0.0159

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.32367     0.32367     0.32367
  Ewald    -169.59118  -169.59118   709.12102    -0.00000    -0.00000    -0.00000
  Hartree    34.28219    34.28219   648.72895    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281     0.00000     0.00000    -0.00000
  Local      12.63658    12.63658 -1445.83194     0.00000     0.00000    -0.00000
  n-local   -13.92024   -13.92024   -19.33306    -0.00000    -0.00000    -0.00000
  augment     0.58138     0.58138     0.52833     0.00000    -0.00000    -0.00000
  Kinetic   174.79610   174.79610   144.25804     0.00000    -0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00008    -0.00008    -0.06695    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02454    -0.02454     0.12526     0.00000     0.00000    -0.00000
  in kB      -0.02859    -0.02859     0.14590     0.00000     0.00000    -0.00000
  external pressure =        0.03 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     1375.52
      direct lattice vectors                 reciprocal lattice vectors
    18.000000000  0.000000000  0.000000000     0.055555556  0.000000000  0.000000000
     0.000000000 18.000000000  0.000000000     0.000000000  0.055555556  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    18.000000000 18.000000000  4.245442381     0.055555556  0.055555556  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.181E-14 -.977E-14 -.140E+03   -.388E-18 -.388E-18 0.146E+03   0.646E-26 -.646E-26 -.661E+01   -.948E-14 -.232E-13 0.260E-05
   0.575E-16 -.182E-13 -.339E+02   0.118E-18 0.118E-18 0.401E+02   -.141E-26 0.121E-26 -.607E+01   -.224E-14 -.474E-14 -.511E-06
   -.335E-14 -.900E-13 0.149E+03   0.607E-18 0.607E-18 -.186E+03   0.969E-26 0.194E-25 0.375E+02   -.756E-14 -.444E-13 0.300E-05
 -----------------------------------------------------------------------------------------------
   -.510E-14 -.118E-12 -.248E+02   0.337E-18 0.337E-18 0.000E+00   0.147E-25 0.141E-25 0.248E+02   -.193E-13 -.722E-13 0.510E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.164892
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.174943
      0.00000      0.00000      3.08591         0.000000     -0.000000     -0.010051
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03833756 eV

  energy  without entropy=      -20.03833756  energy(sigma->0) =      -20.03833756
  enthalpy is  TOTEN    =       -20.03747903 eV   P V=        0.00085853



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


    POTLOK:  cpu time    0.3948: real time    0.3958


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


     LOOP+:  cpu time   23.4481: real time   23.5417
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   103778. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       5507. kBytes
   fftplans  :      23643. kBytes
   grid      :      42505. kBytes
   one-center:          3. kBytes
   wavefun   :       2120. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       25.207
                            User time (sec):       23.329
                          System time (sec):        1.877
                         Elapsed time (sec):       25.348
  
                   Maximum memory used (kb):      180396.
                   Average memory used (kb):           0.
  
                          Minor page faults:       204096
                          Major page faults:            0
                 Voluntary context switches:         1453
