 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:25:39
 running on   32 total cores
 distrk:  each k-point on   16 cores,    2 groups
 distr:  one band on NCORES_PER_BAND=   8 cores,    2 groups


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


 INCAR:
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE N 08Apr2002                   

 ----------------------------------------------------------------------------- 
|                                                                             |
|           W    W    AA    RRRRR   N    N  II  N    N   GGGG   !!!           |
|           W    W   A  A   R    R  NN   N  II  NN   N  G    G  !!!           |
|           W    W  A    A  R    R  N N  N  II  N N  N  G       !!!           |
|           W WW W  AAAAAA  RRRRR   N  N N  II  N  N N  G  GGG   !            |
|           WW  WW  A    A  R   R   N   NN  II  N   NN  G    G                |
|           W    W  A    A  R    R  N    N  II  N    N   GGGG   !!!           |
|                                                                             |
|      You have enabled k-point parallelism (KPAR>1).                         |
|      This developmental code was originally  written by Paul Kent at ORNL,  |
|      and carefully double checked in Vienna.                                |
|      GW as well as linear response parallelism added by Martijn Marsman     |
|      and Georg Kresse.                                                      |
|      Carefully verify results versus KPAR=1.                                |
|      Report problems to Paul Kent and Vienna.                               |
|                                                                             |
 ----------------------------------------------------------------------------- 

 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE N 08Apr2002                   
   VRHFIN =N: s2p3                                                              
   LEXCH  = PE                                                                  
   EATOM  =   264.5486 eV,   19.4438 Ry                                         
                                                                                
   TITEL  = PAW_PBE N 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   14.001; ZVAL   =    5.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.400; RWIGS  =    0.741    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  627.112                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.514    radius for radial grids                                 
   RDEPT  =    1.338    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -384.7179   2.0000                                         
     2  0  0.50       -18.5828   2.0000                                         
     2  1  0.50        -7.0898   3.0000                                         
     3  2  1.50        -6.8029   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -18.5828119     23  1.200                                             
     0    -13.5018863     23  1.200                                             
     1     -7.0897853     23  1.500                                             
     1      9.5240782     23  1.500                                             
     2     -6.8029130      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
  PAW_PBE C 08Apr2002                   :
 energy of atom  1       EATOM= -147.1560
 kinetic energy error for atom=    0.0016 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0002 (will be added to EATOM!!)
  PAW_PBE N 08Apr2002                   :
 energy of atom  3       EATOM= -264.5486
 kinetic energy error for atom=    0.0029 (will be added to EATOM!!)
 
 
 POSCAR: 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       =    22.0000000000
 C/A-ratio  =     0.1929746537
  
  Lattice vectors:
  
 A1 = (  22.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  22.0000000000,   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=  10762
   dimension x,y,z NGX =   210 NGY =  210 NGZ =   40
   dimension x,y,z NGXF=   420 NGYF=  420 NGZF=   80
   support grid    NGXF=   420 NGYF=  420 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.87, 15.87, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.74, 31.74, 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.  50.74 50.74  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=  -0.111E-25a.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.               =     684.93      4622.14
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.277429  0.524265  1.047199  0.076967
  Thomas-Fermi vector in A             =   1.123130
 
 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 :     2054.79
      direct lattice vectors                 reciprocal lattice vectors
    22.000000000  0.000000000  0.000000000     0.045454545  0.000000000  0.000000000
     0.000000000 22.000000000  0.000000000     0.000000000  0.045454545  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    22.000000000 22.000000000  4.245442381     0.045454545  0.045454545  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:  105671
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  105508
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  105596

 maximum and minimum number of plane-waves per node :     13242    13144

 maximum number of plane-waves:    105671
 maximum index in each direction: 
   IXMAX=   50   IYMAX=   50   IZMAX=    9
   IXMIN=  -50   IYMIN=  -50   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   147498. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       8263. kBytes
   fftplans  :      37740. kBytes
   grid      :      68312. kBytes
   one-center:          3. kBytes
   wavefun   :       3180. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0001
 Broyden mixing: mesh for mixing (old mesh)
   NGX =101   NGY =101   NGZ = 19
  (NGX  =420   NGY  =420   NGZ  = 80)
  gives a total of 193819 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         1080 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.139
 Maximum number of real-space cells 2x 2x 7
 Maximum number of reciprocal cells 4x 4x 1

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    0.6742: real time    0.6871
    SETDIJ:  cpu time    0.0108: real time    0.0110
     EDDAV:  cpu time    0.4411: real time    0.4433
       DOS:  cpu time    0.0007: real time    0.0007
    --------------------------------------------
      LOOP:  cpu time    1.1268: real time    1.1421

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.8899889E+02  (-0.2070296E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -748.79241864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695726
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00285627
  eigenvalues    EBANDS =       -56.49124269
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        88.99889066 eV

  energy without entropy =       89.00174694  energy(sigma->0) =       89.00031880


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




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


     EDDAV:  cpu time    0.6814: real time    0.6831
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6818: real time    0.6835

 eigenvalue-minimisations  :   108
 total energy-change (2. order) :-0.8687831E+02  (-0.7150890E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -748.79241864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695726
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -143.37241219
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =         2.12057743 eV

  energy without entropy =        2.12057743  energy(sigma->0) =        2.12057743


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




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


     EDDAV:  cpu time    0.4914: real time    0.4929
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.4918: real time    0.4933

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.2208222E+02  (-0.2205474E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -748.79241864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695726
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -165.45463459
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.96164497 eV

  energy without entropy =      -19.96164497  energy(sigma->0) =      -19.96164497


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




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


     EDDAV:  cpu time    0.6638: real time    0.6685
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    0.6642: real time    0.6689

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.2035680E+01  (-0.2035551E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -748.79241864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695726
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.49031437
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.99732475 eV

  energy without entropy =      -21.99732475  energy(sigma->0) =      -21.99732475


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




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


     EDDAV:  cpu time    0.6059: real time    0.6076
       DOS:  cpu time    0.0004: real time    0.0004
    CHARGE:  cpu time    0.2675: real time    0.2683
    MIXING:  cpu time    0.0241: real time    0.0243
    --------------------------------------------
      LOOP:  cpu time    0.8980: real time    0.9006

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.6389741E-02  (-0.6389679E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540366 magnetization 

 Broyden mixing:
  rms(total) = 0.84960E+00    rms(broyden)= 0.84959E+00
  rms(prec ) = 0.90030E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -748.79241864
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695726
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.49670411
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00371449 eV

  energy without entropy =      -22.00371449  energy(sigma->0) =      -22.00371449


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




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


    POTLOK:  cpu time    0.6437: real time    0.6455
    SETDIJ:  cpu time    0.0096: real time    0.0096
     EDDAV:  cpu time    0.5664: real time    0.5678
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2628: real time    0.2634
    MIXING:  cpu time    0.0240: real time    0.0244
    --------------------------------------------
      LOOP:  cpu time    1.5065: real time    1.5108

 eigenvalue-minimisations  :    86
 total energy-change (2. order) : 0.1621629E+01  (-0.5147495E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3017607 magnetization 

 Broyden mixing:
  rms(total) = 0.46761E+00    rms(broyden)= 0.46761E+00
  rms(prec ) = 0.48688E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2529
  1.2529

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -767.62902944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70087088
  PAW double counting   =       504.80614174     -506.78404899
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -147.88373831
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38208543 eV

  energy without entropy =      -20.38208543  energy(sigma->0) =      -20.38208543


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




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


    POTLOK:  cpu time    0.6432: real time    0.6451
    SETDIJ:  cpu time    0.0091: real time    0.0091
     EDDAV:  cpu time    0.5876: real time    0.5891
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2739: real time    0.2746
    MIXING:  cpu time    0.0241: real time    0.0241
    --------------------------------------------
      LOOP:  cpu time    1.5380: real time    1.5421

 eigenvalue-minimisations  :    94
 total energy-change (2. order) : 0.3169291E+00  (-0.1548960E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3084380 magnetization 

 Broyden mixing:
  rms(total) = 0.23770E+00    rms(broyden)= 0.23770E+00
  rms(prec ) = 0.24723E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3855
  0.7628  2.0082

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -775.74201409
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15626335
  PAW double counting   =       686.85334166     -688.91149257
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.82897333
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06515629 eV

  energy without entropy =      -20.06515629  energy(sigma->0) =      -20.06515629


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




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


    POTLOK:  cpu time    0.6460: real time    0.6479
    SETDIJ:  cpu time    0.0101: real time    0.0101
     EDDAV:  cpu time    0.5918: real time    0.5932
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2627: real time    0.2635
    MIXING:  cpu time    0.0240: real time    0.0240
    --------------------------------------------
      LOOP:  cpu time    1.5347: real time    1.5389

 eigenvalue-minimisations  :    94
 total energy-change (2. order) : 0.6987735E-01  (-0.4232393E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2934253 magnetization 

 Broyden mixing:
  rms(total) = 0.84284E-01    rms(broyden)= 0.84284E-01
  rms(prec ) = 0.87340E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5008
  2.1398  1.6623  0.7002

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -781.95529021
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51793126
  PAW double counting   =       845.64715243     -847.75265407
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.86013705
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99527895 eV

  energy without entropy =      -19.99527895  energy(sigma->0) =      -19.99527895


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




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


    POTLOK:  cpu time    0.6464: real time    0.6483
    SETDIJ:  cpu time    0.0114: real time    0.0114
     EDDAV:  cpu time    0.5319: real time    0.5332
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2632: real time    0.2638
    MIXING:  cpu time    0.0249: real time    0.0250
    --------------------------------------------
      LOOP:  cpu time    1.4780: real time    1.4818

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7105847E-02  (-0.2994708E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951784 magnetization 

 Broyden mixing:
  rms(total) = 0.15904E-01    rms(broyden)= 0.15904E-01
  rms(prec ) = 0.18846E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4060
  2.3264  1.6048  0.9763  0.7166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -782.10787811
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51511240
  PAW double counting   =       900.43734991     -902.52058805
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.71988795
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98817310 eV

  energy without entropy =      -19.98817310  energy(sigma->0) =      -19.98817310


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




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


    POTLOK:  cpu time    0.6449: real time    0.6497
    SETDIJ:  cpu time    0.0101: real time    0.0101
     EDDAV:  cpu time    0.5890: real time    0.5904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2631: real time    0.2638
    MIXING:  cpu time    0.0245: real time    0.0246
    --------------------------------------------
      LOOP:  cpu time    1.5317: real time    1.5386

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.5283178E-03  (-0.1333918E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954659 magnetization 

 Broyden mixing:
  rms(total) = 0.78890E-02    rms(broyden)= 0.78890E-02
  rms(prec ) = 0.10977E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4907
  2.2703  1.9597  1.6583  0.7123  0.8531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -782.71691884
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53790689
  PAW double counting   =       908.81542132     -910.89872718
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.13304567
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98764478 eV

  energy without entropy =      -19.98764478  energy(sigma->0) =      -19.98764478


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




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


    POTLOK:  cpu time    0.6495: real time    0.6514
    SETDIJ:  cpu time    0.0088: real time    0.0089
     EDDAV:  cpu time    0.4587: real time    0.4598
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2650: real time    0.2656
    MIXING:  cpu time    0.0249: real time    0.0249
    --------------------------------------------
      LOOP:  cpu time    1.4069: real time    1.4106

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3230823E-03  (-0.6025556E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953067 magnetization 

 Broyden mixing:
  rms(total) = 0.38257E-02    rms(broyden)= 0.38257E-02
  rms(prec ) = 0.62916E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5767
  2.8805  2.3702  0.7112  1.4391  1.0296  1.0296

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -783.48609951
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55871496
  PAW double counting   =       907.18137603     -909.26435267
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.38532537
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98796786 eV

  energy without entropy =      -19.98796786  energy(sigma->0) =      -19.98796786


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




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


    POTLOK:  cpu time    0.6497: real time    0.6516
    SETDIJ:  cpu time    0.0113: real time    0.0113
     EDDAV:  cpu time    0.5179: real time    0.5192
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2627: real time    0.2634
    MIXING:  cpu time    0.0253: real time    0.0254
    --------------------------------------------
      LOOP:  cpu time    1.4671: real time    1.4710

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4144321E-03  (-0.1499816E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953111 magnetization 

 Broyden mixing:
  rms(total) = 0.23016E-02    rms(broyden)= 0.23016E-02
  rms(prec ) = 0.40331E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8034
  3.7090  2.3853  2.3853  1.5053  0.7119  1.0184  0.9086

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -783.94750434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56649966
  PAW double counting   =       906.48154181     -908.56268429
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.93395383
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98838229 eV

  energy without entropy =      -19.98838229  energy(sigma->0) =      -19.98838229


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




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


    POTLOK:  cpu time    0.6489: real time    0.6509
    SETDIJ:  cpu time    0.0213: real time    0.0213
     EDDAV:  cpu time    0.5741: real time    0.5754
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2647: real time    0.2653
    MIXING:  cpu time    0.0276: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.5366: real time    1.5407

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.7680807E-03  (-0.3069593E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951524 magnetization 

 Broyden mixing:
  rms(total) = 0.13783E-02    rms(broyden)= 0.13783E-02
  rms(prec ) = 0.20174E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8026
  4.3548  2.5386  2.1038  1.5478  0.7123  0.8767  1.1434  1.1434

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.56867926
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57727638
  PAW double counting   =       905.11672043     -907.19782714
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.32435949
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98915038 eV

  energy without entropy =      -19.98915038  energy(sigma->0) =      -19.98915038


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




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


    POTLOK:  cpu time    0.6506: real time    0.6526
    SETDIJ:  cpu time    0.0052: real time    0.0053
     EDDAV:  cpu time    0.5712: real time    0.5726
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.2630: real time    0.2637
    MIXING:  cpu time    0.0267: real time    0.0268
    --------------------------------------------
      LOOP:  cpu time    1.5169: real time    1.5210

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.6374881E-03  (-0.2733914E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951719 magnetization 

 Broyden mixing:
  rms(total) = 0.91102E-03    rms(broyden)= 0.91102E-03
  rms(prec ) = 0.13455E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1017
  6.1518  3.0238  2.3550  2.2363  1.4974  0.7122  0.9017  1.0187  1.0187

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.68486096
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57713786
  PAW double counting   =       904.67359484     -906.75469312
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.20868519
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98978786 eV

  energy without entropy =      -19.98978786  energy(sigma->0) =      -19.98978786


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




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


    POTLOK:  cpu time    0.6461: real time    0.6480
    SETDIJ:  cpu time    0.0189: real time    0.0190
     EDDAV:  cpu time    0.5000: real time    0.5013
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2643: real time    0.2650
    MIXING:  cpu time    0.0264: real time    0.0265
    --------------------------------------------
      LOOP:  cpu time    1.4558: real time    1.4598

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.8916575E-03  (-0.7901667E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951576 magnetization 

 Broyden mixing:
  rms(total) = 0.43243E-03    rms(broyden)= 0.43243E-03
  rms(prec ) = 0.62958E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1760
  6.8426  3.2931  2.5533  1.9577  1.9577  1.4895  0.7122  1.0861  0.9526  0.9151

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.80999351
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57693113
  PAW double counting   =       905.33160454     -907.41286134
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.08407904
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99067952 eV

  energy without entropy =      -19.99067952  energy(sigma->0) =      -19.99067952


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




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


    POTLOK:  cpu time    0.6474: real time    0.6493
    SETDIJ:  cpu time    0.0090: real time    0.0090
     EDDAV:  cpu time    0.5726: real time    0.5739
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2627: real time    0.2633
    MIXING:  cpu time    0.0266: real time    0.0267
    --------------------------------------------
      LOOP:  cpu time    1.5184: real time    1.5224

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.3911098E-03  (-0.3363396E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951372 magnetization 

 Broyden mixing:
  rms(total) = 0.32914E-03    rms(broyden)= 0.32914E-03
  rms(prec ) = 0.40050E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3855
  8.0959  4.5423  2.8036  2.4053  2.1832  1.4697  0.7122  0.9021  1.0082  1.0592
  1.0592

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.81468067
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57573887
  PAW double counting   =       905.49944460     -907.58052266
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.07876947
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99107063 eV

  energy without entropy =      -19.99107063  energy(sigma->0) =      -19.99107063


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




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


    POTLOK:  cpu time    0.6472: real time    0.6491
    SETDIJ:  cpu time    0.0093: real time    0.0093
     EDDAV:  cpu time    0.5471: real time    0.5485
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2629: real time    0.2636
    MIXING:  cpu time    0.0273: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.4940: real time    1.4980

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.1443420E-03  (-0.1020304E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951449 magnetization 

 Broyden mixing:
  rms(total) = 0.13346E-03    rms(broyden)= 0.13346E-03
  rms(prec ) = 0.16797E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3942
  8.1464  4.7899  2.6669  2.6669  2.2815  1.9266  0.7122  1.3866  1.2620  0.9032
  0.9939  0.9939

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.82192358
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529841
  PAW double counting   =       905.28740065     -907.36845697
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.07125217
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99121497 eV

  energy without entropy =      -19.99121497  energy(sigma->0) =      -19.99121497


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




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


    POTLOK:  cpu time    0.6493: real time    0.6514
    SETDIJ:  cpu time    0.0091: real time    0.0092
     EDDAV:  cpu time    0.5760: real time    0.5774
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2624: real time    0.2630
    MIXING:  cpu time    0.0276: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.5246: real time    1.5288

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.4484977E-04  (-0.7546856E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951429 magnetization 

 Broyden mixing:
  rms(total) = 0.55568E-04    rms(broyden)= 0.55568E-04
  rms(prec ) = 0.76817E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4622
  8.6872  5.5155  3.4908  2.5596  2.4323  2.1830  1.4636  0.7122  1.0712  1.0712
  0.9001  0.9611  0.9611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.82414986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57518265
  PAW double counting   =       905.23037305     -907.31147680
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06890757
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99125982 eV

  energy without entropy =      -19.99125982  energy(sigma->0) =      -19.99125982


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




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


    POTLOK:  cpu time    0.6587: real time    0.6606
    SETDIJ:  cpu time    0.0098: real time    0.0098
     EDDAV:  cpu time    0.4857: real time    0.4868
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2649: real time    0.2655
    MIXING:  cpu time    0.0276: real time    0.0277
    --------------------------------------------
      LOOP:  cpu time    1.4467: real time    1.4505

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.1308919E-04  (-0.3331097E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951430 magnetization 

 Broyden mixing:
  rms(total) = 0.55944E-04    rms(broyden)= 0.55944E-04
  rms(prec ) = 0.65311E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5339
  8.8583  5.7642  3.9109  3.0218  2.3777  2.1916  2.1172  1.4450  0.7122  1.1785
  0.9010  0.9886  0.9886  1.0184

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.82852523
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527961
  PAW double counting   =       905.23060092     -907.31171735
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06462956
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127291 eV

  energy without entropy =      -19.99127291  energy(sigma->0) =      -19.99127291


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




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


    POTLOK:  cpu time    0.6630: real time    0.6649
    SETDIJ:  cpu time    0.0083: real time    0.0084
     EDDAV:  cpu time    0.5200: real time    0.5214
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2629: real time    0.2635
    MIXING:  cpu time    0.0285: real time    0.0285
    --------------------------------------------
      LOOP:  cpu time    1.4828: real time    1.4868

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.7653674E-05  (-0.8607159E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Broyden mixing:
  rms(total) = 0.15675E-04    rms(broyden)= 0.15675E-04
  rms(prec ) = 0.21232E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4974
  9.1209  5.9820  4.2440  2.9833  2.4495  2.4495  2.1488  1.4585  0.7122  1.0905
  1.0905  0.9839  0.9839  0.9020  0.8623

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83088603
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57530673
  PAW double counting   =       905.26375558     -907.34485498
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06232055
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128057 eV

  energy without entropy =      -19.99128057  energy(sigma->0) =      -19.99128057


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




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


    POTLOK:  cpu time    0.6611: real time    0.6630
    SETDIJ:  cpu time    0.0077: real time    0.0078
     EDDAV:  cpu time    0.6653: real time    0.6670
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2681: real time    0.2688
    MIXING:  cpu time    0.0269: real time    0.0270
    --------------------------------------------
      LOOP:  cpu time    1.6293: real time    1.6337

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.9170747E-06  (-0.7906236E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951416 magnetization 

 Broyden mixing:
  rms(total) = 0.22631E-04    rms(broyden)= 0.22630E-04
  rms(prec ) = 0.25459E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6649
  9.2161  6.8293  5.0908  3.6033  2.8807  2.3652  2.3652  2.1118  1.4546  0.7122
  1.1615  1.0406  0.9841  0.9841  0.8993  0.9400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83062922
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528523
  PAW double counting   =       905.26277840     -907.34386698
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06256760
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128148 eV

  energy without entropy =      -19.99128148  energy(sigma->0) =      -19.99128148


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




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


    POTLOK:  cpu time    0.6582: real time    0.6602
    SETDIJ:  cpu time    0.0110: real time    0.0110
     EDDAV:  cpu time    0.4620: real time    0.4631
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2640: real time    0.2646
    MIXING:  cpu time    0.0288: real time    0.0289
    --------------------------------------------
      LOOP:  cpu time    1.4241: real time    1.4279

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.1717387E-05  (-0.1367103E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951421 magnetization 

 Broyden mixing:
  rms(total) = 0.70640E-05    rms(broyden)= 0.70639E-05
  rms(prec ) = 0.80515E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5639
  9.2912  6.9107  5.0958  3.6234  2.7851  2.3905  2.3905  2.1149  1.4529  0.7122
  1.1602  1.0464  0.9943  0.9943  0.9013  0.8611  0.8611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83133676
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529388
  PAW double counting   =       905.25253848     -907.33363400
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06186350
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128320 eV

  energy without entropy =      -19.99128320  energy(sigma->0) =      -19.99128320


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




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


    POTLOK:  cpu time    0.6535: real time    0.6554
    SETDIJ:  cpu time    0.0097: real time    0.0097
     EDDAV:  cpu time    0.5322: real time    0.5334
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2640: real time    0.2646
    MIXING:  cpu time    0.0287: real time    0.0287
    --------------------------------------------
      LOOP:  cpu time    1.4881: real time    1.4920

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.2152833E-06  (-0.5155876E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951420 magnetization 

 Broyden mixing:
  rms(total) = 0.37208E-05    rms(broyden)= 0.37207E-05
  rms(prec ) = 0.45806E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7039
  9.4646  7.8567  5.5499  4.1176  3.0857  2.6005  2.3713  2.3713  2.0897  1.4488
  0.7122  1.1938  1.0202  1.0202  0.9017  0.9782  0.9442  0.9442

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83116047
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528373
  PAW double counting   =       905.25202600     -907.33312094
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06203044
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128341 eV

  energy without entropy =      -19.99128341  energy(sigma->0) =      -19.99128341


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




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


    POTLOK:  cpu time    0.6658: real time    0.6678
    SETDIJ:  cpu time    0.0047: real time    0.0047
     EDDAV:  cpu time    0.5079: real time    0.5091
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2640: real time    0.2647
    MIXING:  cpu time    0.0294: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.4720: real time    1.4760

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.3998792E-06  (-0.1224523E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951419 magnetization 

 Broyden mixing:
  rms(total) = 0.14307E-05    rms(broyden)= 0.14307E-05
  rms(prec ) = 0.16414E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6814
  9.6565  8.1348  5.6949  4.3659  3.2576  2.7876  2.3175  2.3175  2.0907  1.4536
  0.7122  1.1491  0.9010  1.0750  0.9558  0.9822  0.9822  1.0566  1.0566

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83119468
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528252
  PAW double counting   =       905.25271459     -907.33380987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06199507
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128381 eV

  energy without entropy =      -19.99128381  energy(sigma->0) =      -19.99128381


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




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


    POTLOK:  cpu time    0.6682: real time    0.6702
    SETDIJ:  cpu time    0.0062: real time    0.0063
     EDDAV:  cpu time    0.5645: real time    0.5658
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2626: real time    0.2632
    MIXING:  cpu time    0.0295: real time    0.0295
    --------------------------------------------
      LOOP:  cpu time    1.5312: real time    1.5351

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.4201257E-07  ( 0.1283773E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951419 magnetization 

 Broyden mixing:
  rms(total) = 0.13006E-05    rms(broyden)= 0.13006E-05
  rms(prec ) = 0.14107E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7352
  9.7654  8.3919  5.8512  4.6539  3.6245  2.7786  2.7786  2.2793  2.2793  2.1009
  1.4490  0.7122  1.1952  0.9009  1.0335  0.9725  1.0034  1.0034  0.9649  0.9649

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83118611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528164
  PAW double counting   =       905.25304889     -907.33414439
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06200259
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128386 eV

  energy without entropy =      -19.99128386  energy(sigma->0) =      -19.99128386


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




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


    POTLOK:  cpu time    0.6629: real time    0.6649
    SETDIJ:  cpu time    0.0086: real time    0.0086
     EDDAV:  cpu time    0.5589: real time    0.5603
       DOS:  cpu time    0.0034: real time    0.0034
    CHARGE:  cpu time    0.2645: real time    0.2651
    MIXING:  cpu time    0.0308: real time    0.0309
    --------------------------------------------
      LOOP:  cpu time    1.5291: real time    1.5332

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.3785721E-07  ( 0.1281464E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951419 magnetization 

 Broyden mixing:
  rms(total) = 0.48638E-06    rms(broyden)= 0.48637E-06
  rms(prec ) = 0.53063E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6773
  9.7656  8.4440  5.8947  4.6711  3.7470  2.9490  2.5990  2.4067  2.2598  2.0366
  1.4491  0.7122  1.1988  1.1096  1.1096  1.0721  0.9010  0.9842  0.9594  0.9773
  0.9773

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83123944
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528394
  PAW double counting   =       905.25366357     -907.33475901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06195165
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128389 eV

  energy without entropy =      -19.99128389  energy(sigma->0) =      -19.99128389


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




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


    POTLOK:  cpu time    0.6687: real time    0.6706
    SETDIJ:  cpu time    0.0038: real time    0.0038
     EDDAV:  cpu time    0.6033: real time    0.6047
       DOS:  cpu time    0.0034: real time    0.0034
    --------------------------------------------
      LOOP:  cpu time    1.2791: real time    1.2825

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.5236757E-08  ( 0.2179412E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951419 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.21667398
  Ewald energy   TEWEN  =       438.00273657
  -Hartree energ DENC   =      -784.83124089
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528388
  PAW double counting   =       905.25345280     -907.33454810
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.06195028
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128390 eV

  energy without entropy =      -19.99128390  energy(sigma->0) =      -19.99128390


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




 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 -60.3761       2 -44.1812       3 -74.0228
 
 
 
 E-fermi :  -8.8627     XC(G=0):  -0.2757     alpha+bet : -0.1045


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1357      2.00000
      2     -14.3250      2.00000
      3     -10.1651      2.00000
      4      -9.1715      2.00000
      5      -9.1715      2.00000
      6      -0.5619      0.00000
      7      -0.5619      0.00000
      8      -0.3335      0.00000
      9       0.2502      0.00000
     10       0.2502      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1088      2.00000
      2     -14.6782      2.00000
      3      -9.5563      2.00000
      4      -9.0985      2.00000
      5      -9.0985      2.00000
      6      -1.1441      0.00000
      7      -1.1441      0.00000
      8       0.1456      0.00000
      9       0.6918      0.00000
     10       0.7915      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0813      2.00000
      2     -14.9738      2.00000
      3      -9.0219      2.00000
      4      -9.0219      2.00000
      5      -8.9754      2.00000
      6      -1.6033      0.00000
      7      -1.6033      0.00000
      8       1.1557      0.00000
      9       1.7366      0.00000
     10       2.2048      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
 10.358  13.778  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.778  18.326  -0.000  -0.006   0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.452  -0.000  -0.000   8.708   0.000   0.000
 -0.004  -0.006  -0.000  -4.483  -0.000   0.000   8.755   0.000
  0.000   0.000  -0.000  -0.000  -4.452   0.000   0.000   8.708
  0.000   0.000   8.708   0.000   0.000 -19.174  -0.000  -0.000
  0.018   0.024   0.000   8.755   0.000  -0.000 -19.242  -0.000
 -0.000  -0.000   0.000   0.000   8.708  -0.000  -0.000 -19.174
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.857  -0.000  -1.183   0.000  -0.000  -0.224   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
 -0.224   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    0.2657: real time    0.2664
    FORLOC:  cpu time    0.0370: real time    0.0371
    FORNL :  cpu time    0.0098: real time    0.0099
    STRESS:  cpu time    0.2322: real time    0.2329
    FORCOR:  cpu time    0.6905: real time    0.6922
    FORHAR:  cpu time    0.1889: real time    0.1894
    MIXING:  cpu time    0.0437: real time    0.0438
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.04703

 E6    (eV) :    -0.0337
 E8    (eV) :    -0.0134
 % E8        : 28.41
    FORVDW:  cpu time    0.0129: real time    0.0150

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.21667     0.21667     0.21667
  Ewald    -169.59112  -169.59112   777.18497     0.00000     0.00000     0.00000
  Hartree    34.28218    34.28218   716.26685    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281     0.00000     0.00000    -0.00000
  Local      12.74350    12.74350 -1581.32679     0.00000     0.00000     0.00000
  n-local   -13.92023   -13.92023   -19.33312    -0.00000    -0.00000    -0.00000
  augment     0.58137     0.58137     0.52830    -0.00000     0.00000    -0.00000
  Kinetic   174.79614   174.79614   144.25809     0.00000     0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00003    -0.00003    -0.06693    -0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02446    -0.02446     0.12524     0.00000    -0.00000     0.00000
  in kB      -0.01908    -0.01908     0.09765     0.00000    -0.00000     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     2054.79
      direct lattice vectors                 reciprocal lattice vectors
    22.000000000  0.000000000  0.000000000     0.045454545  0.000000000  0.000000000
     0.000000000 22.000000000  0.000000000     0.000000000  0.045454545  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    22.000000000 22.000000000  4.245442381     0.045454545  0.045454545  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.132E-15 -.401E-12 -.140E+03   -.119E-19 -.119E-19 0.146E+03   0.000E+00 0.121E-26 -.661E+01   -.147E-13 0.117E-13 -.241E-05
   0.169E-15 -.191E-13 -.339E+02   0.110E-20 0.110E-20 0.401E+02   0.151E-27 -.252E-27 -.607E+01   -.402E-14 0.131E-14 -.521E-06
   -.111E-14 -.239E-12 0.149E+03   0.653E-19 0.653E-19 -.186E+03   0.646E-26 -.145E-25 0.375E+02   -.415E-14 0.181E-13 0.532E-05
 -----------------------------------------------------------------------------------------------
   -.107E-14 -.659E-12 -.248E+02   0.546E-19 0.546E-19 0.284E-13   0.661E-26 -.136E-25 0.248E+02   -.229E-13 0.312E-13 0.239E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.164876
      0.00000      0.00000      1.08922        -0.000000     -0.000000      0.174998
      0.00000      0.00000      3.08591         0.000000     -0.000000     -0.010122
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000318


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03831152 eV

  energy  without entropy=      -20.03831152  energy(sigma->0) =      -20.03831152
  enthalpy is  TOTEN    =       -20.03702902 eV   P V=        0.00128250



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


    POTLOK:  cpu time    0.6731: real time    0.6749


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


     LOOP+:  cpu time   38.8141: real time   38.9452
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   147498. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       8263. kBytes
   fftplans  :      37740. kBytes
   grid      :      68312. kBytes
   one-center:          3. kBytes
   wavefun   :       3180. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       41.538
                            User time (sec):       38.534
                          System time (sec):        3.005
                         Elapsed time (sec):       41.739
  
                   Maximum memory used (kb):      254232.
                   Average memory used (kb):           0.
  
                          Minor page faults:       209004
                          Major page faults:            0
                 Voluntary context switches:         3037
