 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:27:58
 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       =    30.0000000000
 C/A-ratio  =     0.1415147460
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   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     0.000001     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 =   280 NGY =  280 NGZ =   40
   dimension x,y,z NGXF=   560 NGYF=  560 NGZF=   80
   support grid    NGXF=   560 NGYF=  560 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.  69.19 69.19  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=  -0.206E-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.               =    1273.63      8594.90
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.225607  0.426336  0.692518  0.050899
  Thomas-Fermi vector in A             =   1.012816
 
 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 :     3820.90
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    30.000000000 30.000000000  4.245442381     0.033333333  0.033333333  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:  196415
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  196300
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  196460

 maximum and minimum number of plane-waves per node :     24852    24230

 maximum number of plane-waves:    196460
 maximum index in each direction: 
   IXMAX=   69   IYMAX=   69   IZMAX=    9
   IXMIN=  -69   IYMIN=  -69   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   234877. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      15316. kBytes
   fftplans  :      65596. kBytes
   grid      :     118070. kBytes
   one-center:          3. kBytes
   wavefun   :       5892. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX =139   NGY =139   NGZ = 19
  (NGX  =560   NGY  =560   NGZ  = 80)
  gives a total of 367099 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=   0.113
 Maximum number of real-space cells 2x 2x 9
 Maximum number of reciprocal cells 5x 5x 1

    FEWALD:  cpu time    0.0026: real time    0.0026


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


    POTLOK:  cpu time    1.1079: real time    1.1224
    SETDIJ:  cpu time    0.0077: real time    0.0078
     EDDAV:  cpu time    1.1007: real time    1.1050
       DOS:  cpu time    0.0003: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    2.2165: real time    2.2356

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.8171985E+02  (-0.1966119E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -853.39921125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695409
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00282095
  eigenvalues    EBANDS =       -64.26241737
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        81.71985188 eV

  energy without entropy =       81.72267283  energy(sigma->0) =       81.72126235


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




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


     EDDAV:  cpu time    1.2605: real time    1.2646
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.2607: real time    1.2647

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.5780978E+02  (-0.4824909E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -853.39921125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695409
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.07501593
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        23.91007427 eV

  energy without entropy =       23.91007427  energy(sigma->0) =       23.91007427


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




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


     EDDAV:  cpu time    1.0872: real time    1.0906
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.0873: real time    1.0908

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.4061406E+02  (-0.4053215E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -853.39921125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695409
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -162.68907103
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.70398084 eV

  energy without entropy =      -16.70398084  energy(sigma->0) =      -16.70398084


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




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


     EDDAV:  cpu time    1.3251: real time    1.3294
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.3252: real time    1.3295

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.5262275E+01  (-0.5261476E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -853.39921125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695409
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.95134591
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.96625571 eV

  energy without entropy =      -21.96625571  energy(sigma->0) =      -21.96625571


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




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


     EDDAV:  cpu time    1.2033: real time    1.2074
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4622: real time    0.4638
    MIXING:  cpu time    0.0422: real time    0.0424
    --------------------------------------------
      LOOP:  cpu time    1.7080: real time    1.7138

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.3741737E-01  (-0.3741654E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540245 magnetization 

 Broyden mixing:
  rms(total) = 0.84950E+00    rms(broyden)= 0.84949E+00
  rms(prec ) = 0.87712E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -853.39921125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695409
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.98876328
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00367309 eV

  energy without entropy =      -22.00367309  energy(sigma->0) =      -22.00367309


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




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


    POTLOK:  cpu time    1.0686: real time    1.0763
    SETDIJ:  cpu time    0.0048: real time    0.0048
     EDDAV:  cpu time    1.1163: real time    1.1194
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4602: real time    0.4614
    MIXING:  cpu time    0.0408: real time    0.0409
    --------------------------------------------
      LOOP:  cpu time    2.6908: real time    2.7030

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.1622730E+01  (-0.5177123E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3018566 magnetization 

 Broyden mixing:
  rms(total) = 0.46654E+00    rms(broyden)= 0.46654E+00
  rms(prec ) = 0.47694E+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 =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -872.25694256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70088838
  PAW double counting   =       504.77968321     -506.75762108
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.35356568
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38094269 eV

  energy without entropy =      -20.38094269  energy(sigma->0) =      -20.38094269


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




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


    POTLOK:  cpu time    1.0760: real time    1.0792
    SETDIJ:  cpu time    0.0024: real time    0.0024
     EDDAV:  cpu time    1.3206: real time    1.3240
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4595: real time    0.4606
    MIXING:  cpu time    0.0440: real time    0.0441
    --------------------------------------------
      LOOP:  cpu time    2.9027: real time    2.9105

 eigenvalue-minimisations  :   102
 total energy-change (2. order) : 0.3169593E+00  (-0.1533502E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3082313 magnetization 

 Broyden mixing:
  rms(total) = 0.23598E+00    rms(broyden)= 0.23598E+00
  rms(prec ) = 0.24112E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3890
  0.7673  2.0107

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -880.45739329
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.16087733
  PAW double counting   =       688.70130881     -690.76004105
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.21535027
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06398343 eV

  energy without entropy =      -20.06398343  energy(sigma->0) =      -20.06398343


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




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


    POTLOK:  cpu time    1.0798: real time    1.0828
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    1.1770: real time    1.1803
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4598: real time    0.4611
    MIXING:  cpu time    0.0458: real time    0.0460
    --------------------------------------------
      LOOP:  cpu time    2.7635: real time    2.7713

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.6871636E-01  (-0.4262497E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2931933 magnetization 

 Broyden mixing:
  rms(total) = 0.83612E-01    rms(broyden)= 0.83611E-01
  rms(prec ) = 0.85297E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5034
  2.1503  1.6586  0.7015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -886.68704610
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.52256996
  PAW double counting   =       847.93507843     -850.04060344
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.23188096
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99526708 eV

  energy without entropy =      -19.99526708  energy(sigma->0) =      -19.99526708


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




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


    POTLOK:  cpu time    1.0785: real time    1.0816
    SETDIJ:  cpu time    0.0013: real time    0.0013
     EDDAV:  cpu time    1.0589: real time    1.0617
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4582: real time    0.4593
    MIXING:  cpu time    0.0440: real time    0.0441
    --------------------------------------------
      LOOP:  cpu time    2.6411: real time    2.6482

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7112495E-02  (-0.3078439E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952255 magnetization 

 Broyden mixing:
  rms(total) = 0.15273E-01    rms(broyden)= 0.15273E-01
  rms(prec ) = 0.16928E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4082
  2.3251  1.6043  0.9873  0.7160

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -886.78429432
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51541212
  PAW double counting   =       900.77828612     -902.86146468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.14270887
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98815458 eV

  energy without entropy =      -19.98815458  energy(sigma->0) =      -19.98815458


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




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


    POTLOK:  cpu time    1.0781: real time    1.0810
    SETDIJ:  cpu time    0.0039: real time    0.0039
     EDDAV:  cpu time    1.1763: real time    1.1795
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4602: real time    0.4614
    MIXING:  cpu time    0.0426: real time    0.0427
    --------------------------------------------
      LOOP:  cpu time    2.7612: real time    2.7687

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.4613272E-03  (-0.1209673E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954469 magnetization 

 Broyden mixing:
  rms(total) = 0.78846E-02    rms(broyden)= 0.78846E-02
  rms(prec ) = 0.96434E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5036
  2.3040  2.0033  1.6567  0.7119  0.8421

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -887.39436728
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53786830
  PAW double counting   =       908.56228114     -910.64554987
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.55454059
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98769325 eV

  energy without entropy =      -19.98769325  energy(sigma->0) =      -19.98769325


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




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


    POTLOK:  cpu time    1.0762: real time    1.0793
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    0.9162: real time    0.9185
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4588: real time    0.4599
    MIXING:  cpu time    0.0432: real time    0.0433
    --------------------------------------------
      LOOP:  cpu time    2.4953: real time    2.5019

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.3277279E-03  (-0.5892613E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952966 magnetization 

 Broyden mixing:
  rms(total) = 0.38802E-02    rms(broyden)= 0.38802E-02
  rms(prec ) = 0.53240E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5811
  2.8808  2.3886  0.7108  1.4179  0.9742  1.1141

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -888.15560790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55843918
  PAW double counting   =       907.32480990     -909.40774106
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.81453614
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98802098 eV

  energy without entropy =      -19.98802098  energy(sigma->0) =      -19.98802098


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




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


    POTLOK:  cpu time    1.0791: real time    1.0821
    SETDIJ:  cpu time    0.0007: real time    0.0007
     EDDAV:  cpu time    1.0295: real time    1.0323
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4590: real time    0.4602
    MIXING:  cpu time    0.0463: real time    0.0464
    --------------------------------------------
      LOOP:  cpu time    2.6147: real time    2.6218

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4747664E-03  (-0.1302039E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953090 magnetization 

 Broyden mixing:
  rms(total) = 0.21887E-02    rms(broyden)= 0.21887E-02
  rms(prec ) = 0.32895E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7986
  3.6376  2.4092  2.4092  1.4969  0.7113  1.0218  0.9040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -888.59230017
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56524008
  PAW double counting   =       906.38851824     -908.46968299
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.38688595
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98849575 eV

  energy without entropy =      -19.98849575  energy(sigma->0) =      -19.98849575


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




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


    POTLOK:  cpu time    1.0736: real time    1.0766
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    1.0305: real time    1.0331
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4593: real time    0.4604
    MIXING:  cpu time    0.0458: real time    0.0459
    --------------------------------------------
      LOOP:  cpu time    2.6136: real time    2.6204

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8013167E-03  (-0.2712536E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951758 magnetization 

 Broyden mixing:
  rms(total) = 0.12029E-02    rms(broyden)= 0.12028E-02
  rms(prec ) = 0.16642E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7966
  4.3189  2.5378  2.1077  1.5522  0.7117  0.8732  1.1355  1.1355

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.19243041
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57581760
  PAW double counting   =       905.28708314     -907.36829079
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.79809164
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98929706 eV

  energy without entropy =      -19.98929706  energy(sigma->0) =      -19.98929706


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




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


    POTLOK:  cpu time    1.0666: real time    1.0732
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    1.1477: real time    1.1509
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4610: real time    0.4622
    MIXING:  cpu time    0.0472: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    2.7277: real time    2.7389

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.5061110E-03  (-0.1837886E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951735 magnetization 

 Broyden mixing:
  rms(total) = 0.85123E-03    rms(broyden)= 0.85123E-03
  rms(prec ) = 0.11518E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0871
  6.0535  2.9599  2.3814  2.2373  1.5016  0.7116  0.8990  1.0198  1.0198

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.33769191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57645841
  PAW double counting   =       904.78922009     -906.87033821
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.65406659
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98980318 eV

  energy without entropy =      -19.98980318  energy(sigma->0) =      -19.98980318


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




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


    POTLOK:  cpu time    1.0661: real time    1.0691
    SETDIJ:  cpu time    0.0053: real time    0.0053
     EDDAV:  cpu time    0.9729: real time    0.9752
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4589: real time    0.4600
    MIXING:  cpu time    0.0471: real time    0.0472
    --------------------------------------------
      LOOP:  cpu time    2.5503: real time    2.5570

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.8443232E-03  (-0.6682825E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951576 magnetization 

 Broyden mixing:
  rms(total) = 0.39068E-03    rms(broyden)= 0.39068E-03
  rms(prec ) = 0.52916E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1611
  6.7286  3.3558  2.5024  1.9357  1.9357  1.4995  0.7116  1.0628  0.9710  0.9076

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.49756812
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57695436
  PAW double counting   =       905.31844772     -907.39969499
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.49540151
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99064750 eV

  energy without entropy =      -19.99064750  energy(sigma->0) =      -19.99064750


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




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


    POTLOK:  cpu time    1.0663: real time    1.0694
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    1.1505: real time    1.1536
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4585: real time    0.4596
    MIXING:  cpu time    0.0493: real time    0.0494
    --------------------------------------------
      LOOP:  cpu time    2.7310: real time    2.7384

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.3860055E-03  (-0.3177745E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951408 magnetization 

 Broyden mixing:
  rms(total) = 0.30580E-03    rms(broyden)= 0.30580E-03
  rms(prec ) = 0.35894E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3704
  7.8556  4.5523  2.8720  2.3812  2.2006  1.4629  0.7116  0.8967  1.0744  1.0335
  1.0335

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.50952809
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57572769
  PAW double counting   =       905.45950744     -907.54060379
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.48275180
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99103350 eV

  energy without entropy =      -19.99103350  energy(sigma->0) =      -19.99103350


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




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


    POTLOK:  cpu time    1.0721: real time    1.0751
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    1.1195: real time    1.1224
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4605: real time    0.4616
    MIXING:  cpu time    0.0494: real time    0.0496
    --------------------------------------------
      LOOP:  cpu time    2.7056: real time    2.7128

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.1738951E-03  (-0.1338950E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951468 magnetization 

 Broyden mixing:
  rms(total) = 0.12693E-03    rms(broyden)= 0.12692E-03
  rms(prec ) = 0.15052E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2948
  7.8927  4.6794  2.5803  2.5803  2.2247  1.5195  0.7116  1.2521  1.2521  0.8985
  0.9731  0.9731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.52535418
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57533413
  PAW double counting   =       905.27718266     -907.35824564
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.46673941
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99120740 eV

  energy without entropy =      -19.99120740  energy(sigma->0) =      -19.99120740


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




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


    POTLOK:  cpu time    1.0778: real time    1.0811
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    1.3251: real time    1.3285
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4592: real time    0.4604
    MIXING:  cpu time    0.0508: real time    0.0509
    --------------------------------------------
      LOOP:  cpu time    2.9137: real time    2.9215

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3252682E-04  (-0.2508997E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951441 magnetization 

 Broyden mixing:
  rms(total) = 0.53695E-04    rms(broyden)= 0.53695E-04
  rms(prec ) = 0.78140E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4638
  8.5688  5.5584  3.5611  2.5058  2.4941  2.2063  1.4555  0.7116  1.0676  1.0676
  0.8935  0.9692  0.9692

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.52732630
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57523379
  PAW double counting   =       905.24034647     -907.32144575
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.46466318
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99123993 eV

  energy without entropy =      -19.99123993  energy(sigma->0) =      -19.99123993


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




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


    POTLOK:  cpu time    1.0799: real time    1.0830
    SETDIJ:  cpu time    0.0021: real time    0.0021
     EDDAV:  cpu time    1.0041: real time    1.0066
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4582: real time    0.4594
    MIXING:  cpu time    0.0529: real time    0.0531
    --------------------------------------------
      LOOP:  cpu time    2.5973: real time    2.6042

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.3585289E-04  (-0.1113040E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951436 magnetization 

 Broyden mixing:
  rms(total) = 0.46994E-04    rms(broyden)= 0.46994E-04
  rms(prec ) = 0.52908E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4019
  8.4846  5.6491  3.5364  2.6960  2.4259  2.2097  1.5181  0.7116  1.2733  1.2733
  0.8944  0.9781  0.9781  0.9986

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53393988
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57526111
  PAW double counting   =       905.23376183     -907.31487331
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45810057
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127578 eV

  energy without entropy =      -19.99127578  energy(sigma->0) =      -19.99127578


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




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


    POTLOK:  cpu time    1.0803: real time    1.0837
    SETDIJ:  cpu time    0.0022: real time    0.0022
     EDDAV:  cpu time    1.1499: real time    1.1527
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4613: real time    0.4624
    MIXING:  cpu time    0.0565: real time    0.0566
    --------------------------------------------
      LOOP:  cpu time    2.7502: real time    2.7578

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.7152218E-05  (-0.5627307E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951424 magnetization 

 Broyden mixing:
  rms(total) = 0.36909E-04    rms(broyden)= 0.36909E-04
  rms(prec ) = 0.40862E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5058
  8.9966  6.1756  4.2820  3.0758  2.4265  2.4265  2.1782  1.4547  0.7116  1.0839
  1.0839  0.9784  0.9784  0.8938  0.8406

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53662310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57532844
  PAW double counting   =       905.24910348     -907.33021995
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45548685
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128293 eV

  energy without entropy =      -19.99128293  energy(sigma->0) =      -19.99128293


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




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


    POTLOK:  cpu time    1.0672: real time    1.0702
    SETDIJ:  cpu time    0.0110: real time    0.0110
     EDDAV:  cpu time    0.9742: real time    0.9766
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4592: real time    0.4605
    MIXING:  cpu time    0.0564: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time    2.5682: real time    2.5750

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.4424546E-05  (-0.4447908E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951421 magnetization 

 Broyden mixing:
  rms(total) = 0.13209E-04    rms(broyden)= 0.13209E-04
  rms(prec ) = 0.15255E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5970
  9.1109  6.5966  4.8499  3.3296  2.8591  2.2782  2.2782  2.1223  1.4583  0.7116
  1.1274  1.0518  0.8946  0.9661  0.9661  0.9510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53736256
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57530042
  PAW double counting   =       905.25821783     -907.33931577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45474231
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128736 eV

  energy without entropy =      -19.99128736  energy(sigma->0) =      -19.99128736


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




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


    POTLOK:  cpu time    1.0763: real time    1.0794
    SETDIJ:  cpu time    0.0052: real time    0.0052
     EDDAV:  cpu time    1.0607: real time    1.0634
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4580: real time    0.4591
    MIXING:  cpu time    0.0588: real time    0.0590
    --------------------------------------------
      LOOP:  cpu time    2.6592: real time    2.6662

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.2132438E-05  (-0.6376206E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.76102E-05    rms(broyden)= 0.76101E-05
  rms(prec ) = 0.82610E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5677
  9.2713  6.9460  5.0460  3.6532  2.7916  2.3988  2.3988  2.1080  1.4531  0.7116
  1.1528  1.0470  0.9948  0.9948  0.8944  0.8941  0.8941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53784600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529242
  PAW double counting   =       905.25420610     -907.33530263
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45425442
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128949 eV

  energy without entropy =      -19.99128949  energy(sigma->0) =      -19.99128949


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




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


    POTLOK:  cpu time    1.0804: real time    1.0834
    SETDIJ:  cpu time    0.0042: real time    0.0042
     EDDAV:  cpu time    1.1161: real time    1.1193
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4583: real time    0.4594
    MIXING:  cpu time    0.0613: real time    0.0614
    --------------------------------------------
      LOOP:  cpu time    2.7204: real time    2.7279

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.4160573E-06  (-0.6368595E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951428 magnetization 

 Broyden mixing:
  rms(total) = 0.38580E-05    rms(broyden)= 0.38580E-05
  rms(prec ) = 0.44212E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6673
  9.3875  7.4539  5.4001  4.1526  3.1088  2.4577  2.4577  2.4169  2.0580  1.4532
  0.7116  1.1614  1.0174  1.0174  0.8955  0.9590  0.9513  0.9513

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53769023
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528042
  PAW double counting   =       905.25092951     -907.33202600
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45439864
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128990 eV

  energy without entropy =      -19.99128990  energy(sigma->0) =      -19.99128990


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




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


    POTLOK:  cpu time    1.0917: real time    1.0951
    SETDIJ:  cpu time    0.1385: real time    0.1388
     EDDAV:  cpu time    1.0335: real time    1.0360
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4583: real time    0.4595
    MIXING:  cpu time    0.0648: real time    0.0650
    --------------------------------------------
      LOOP:  cpu time    2.7870: real time    2.7946

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4771152E-06  (-0.7980638E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.17030E-05    rms(broyden)= 0.17030E-05
  rms(prec ) = 0.18679E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6484
  9.4965  7.6983  5.6755  4.3878  3.3283  2.7663  2.3553  2.3553  2.0922  1.4544
  0.7116  1.1510  1.0756  0.8958  0.9393  1.0031  1.0031  0.9654  0.9654

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53782714
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528232
  PAW double counting   =       905.25033757     -907.33143652
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45426166
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129038 eV

  energy without entropy =      -19.99129038  energy(sigma->0) =      -19.99129038


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




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


    POTLOK:  cpu time    1.0928: real time    1.0959
    SETDIJ:  cpu time    0.0023: real time    0.0023
     EDDAV:  cpu time    1.3240: real time    1.3276
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4600: real time    0.4611
    MIXING:  cpu time    0.0661: real time    0.0663
    --------------------------------------------
      LOOP:  cpu time    2.9453: real time    2.9532

 eigenvalue-minimisations  :   102
 total energy-change (2. order) :-0.6251707E-07  ( 0.8317258E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Broyden mixing:
  rms(total) = 0.20083E-05    rms(broyden)= 0.20083E-05
  rms(prec ) = 0.20724E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7179
  9.5881  8.0069  5.9894  4.7481  3.6570  2.9619  2.5881  2.3317  2.3317  2.0750
  1.4543  0.7116  1.1509  1.0508  0.9918  0.9918  0.8951  0.9683  0.9329  0.9329

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53788637
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528352
  PAW double counting   =       905.25045101     -907.33155026
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45420339
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129044 eV

  energy without entropy =      -19.99129044  energy(sigma->0) =      -19.99129044


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




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


    POTLOK:  cpu time    1.0882: real time    1.0913
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    0.9744: real time    0.9768
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4560: real time    0.4571
    MIXING:  cpu time    0.0705: real time    0.0707
    --------------------------------------------
      LOOP:  cpu time    2.5937: real time    2.6005

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.6207370E-07  ( 0.1046629E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Broyden mixing:
  rms(total) = 0.64566E-06    rms(broyden)= 0.64566E-06
  rms(prec ) = 0.68061E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6908
  9.5747  8.1316  6.0918  4.8093  3.8470  3.0793  2.7161  2.4007  2.4007  2.0751
  1.4544  0.7116  1.2604  1.0829  1.0699  1.0699  0.8950  0.9542  0.9542  0.9635
  0.9635

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53791986
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528396
  PAW double counting   =       905.25169620     -907.33279474
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45417111
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129051 eV

  energy without entropy =      -19.99129051  energy(sigma->0) =      -19.99129051


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




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


    POTLOK:  cpu time    1.0907: real time    1.0941
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    1.0892: real time    1.0918
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4637: real time    0.4649
    MIXING:  cpu time    0.0721: real time    0.0724
    --------------------------------------------
      LOOP:  cpu time    2.7201: real time    2.7277

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.1444312E-07  ( 0.1068701E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Broyden mixing:
  rms(total) = 0.48925E-06    rms(broyden)= 0.48924E-06
  rms(prec ) = 0.50574E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7312
  9.6652  8.2539  6.3589  5.2024  4.1132  3.3950  2.8471  2.4504  2.3369  2.3369
  2.0663  1.4539  0.7116  1.1537  1.0435  0.9976  0.9976  0.9987  0.8953  0.9377
  0.9377  0.9326

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53792263
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528369
  PAW double counting   =       905.25119312     -907.33229145
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45416829
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129052 eV

  energy without entropy =      -19.99129052  energy(sigma->0) =      -19.99129052


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




--------------------------------------- Iteration      1(  28)  ---------------------------------------


    POTLOK:  cpu time    1.0879: real time    1.0909
    SETDIJ:  cpu time    0.0042: real time    0.0042
     EDDAV:  cpu time    1.0890: real time    1.0918
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.1812: real time    2.1870

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.6217647E-08  ( 0.1035181E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11652245
  Ewald energy   TEWEN  =       543.20178445
  -Hartree energ DENC   =      -889.53791586
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528319
  PAW double counting   =       905.25102088     -907.33211931
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.45417447
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129053 eV

  energy without entropy =      -19.99129053  energy(sigma->0) =      -19.99129053


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




 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 -60.4153       2 -44.2204       3 -74.0620
 
 
 
 E-fermi :  -8.9144     XC(G=0):  -0.1521     alpha+bet : -0.0562


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1750      2.00000
      2     -14.3643      2.00000
      3     -10.2043      2.00000
      4      -9.2107      2.00000
      5      -9.2107      2.00000
      6      -0.6012      0.00000
      7      -0.6012      0.00000
      8      -0.3691      0.00000
      9       0.0875      0.00000
     10       0.1469      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1480      2.00000
      2     -14.7174      2.00000
      3      -9.5955      2.00000
      4      -9.1377      2.00000
      5      -9.1377      2.00000
      6      -1.1833      0.00000
      7      -1.1833      0.00000
      8       0.1092      0.00000
      9       0.5931      0.00000
     10       0.6776      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1205      2.00000
      2     -15.0131      2.00000
      3      -9.0611      2.00000
      4      -9.0611      2.00000
      5      -9.0146      2.00000
      6      -1.6425      0.00000
      7      -1.6425      0.00000
      8       1.1167      0.00000
      9       1.7006      0.00000
     10       2.1434      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
 10.361  13.781  -0.000  -0.004  -0.000   0.000   0.018   0.000
 13.781  18.330  -0.000  -0.006  -0.000   0.000   0.024   0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.004  -0.006   0.000  -4.485   0.000  -0.000   8.759  -0.000
 -0.000  -0.000   0.000   0.000  -4.454  -0.000  -0.000   8.712
  0.000   0.000   8.712  -0.000  -0.000 -19.182   0.000   0.000
  0.018   0.024  -0.000   8.759  -0.000   0.000 -19.250   0.000
  0.000   0.000  -0.000  -0.000   8.712   0.000   0.000 -19.182
 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    0.4562: real time    0.4573
    FORLOC:  cpu time    0.0649: real time    0.0651
    FORNL :  cpu time    0.0220: real time    0.0222
    STRESS:  cpu time    0.4892: real time    0.4906
    FORCOR:  cpu time    1.1637: real time    1.1668
    FORHAR:  cpu time    0.3103: real time    0.3111
    MIXING:  cpu time    0.0711: real time    0.0712
    OFIELD:  cpu time    0.0001: real time    0.0002

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

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -0.04702

 E6    (eV) :    -0.0337
 E8    (eV) :    -0.0134
 % E8        : 28.42
    FORVDW:  cpu time    0.0126: real time    0.0146

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11652     0.11652     0.11652
  Ewald    -169.59112  -169.59112   882.38403    -0.00000    -0.00000    -0.00000
  Hartree    34.28219    34.28219   820.97355     0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281    -0.00000     0.00000    -0.00000
  Local      12.84371    12.84371 -1791.13239     0.00000    -0.00000     0.00000
  n-local   -13.92021   -13.92021   -19.33310     0.00000    -0.00000     0.00000
  augment     0.58138     0.58138     0.52833     0.00000     0.00000     0.00000
  Kinetic   174.79611   174.79611   144.25807    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06692    -0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02438    -0.02438     0.12528     0.00000     0.00000     0.00000
  in kB      -0.01022    -0.01022     0.05253     0.00000     0.00000     0.00000
  external pressure =        0.01 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     3820.90
      direct lattice vectors                 reciprocal lattice vectors
    30.000000000  0.000000000  0.000000000     0.033333333  0.000000000  0.000000000
     0.000000000 30.000000000  0.000000000     0.000000000  0.033333333  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    30.000000000 30.000000000  4.245442381     0.033333333  0.033333333  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.133E-14 0.921E-13 -.140E+03   -.658E-20 -.658E-20 0.146E+03   0.178E-25 -.969E-26 -.661E+01   -.636E-14 0.259E-15 0.312E-05
   -.107E-15 -.403E-14 -.339E+02   -.112E-20 -.112E-20 0.401E+02   -.549E-27 0.303E-27 -.607E+01   -.175E-14 0.103E-15 -.418E-07
   0.407E-16 0.875E-13 0.149E+03   0.105E-19 0.105E-19 -.186E+03   -.444E-26 -.646E-26 0.375E+02   -.208E-14 -.338E-14 -.320E-05
 -----------------------------------------------------------------------------------------------
   -.140E-14 0.176E-12 -.248E+02   0.277E-20 0.277E-20 0.000E+00   0.128E-25 -.159E-25 0.248E+02   -.102E-13 -.302E-14 -.124E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.164938
      0.00000      0.00000      1.08922         0.000000      0.000000      0.174948
      0.00000      0.00000      3.08591        -0.000000      0.000000     -0.010010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000176


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03830932 eV

  energy  without entropy=      -20.03830932  energy(sigma->0) =      -20.03830932
  enthalpy is  TOTEN    =       -20.03592450 eV   P V=        0.00238482



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


    POTLOK:  cpu time    1.1005: real time    1.1032


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


     LOOP+:  cpu time   72.9279: real time   73.1581
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   234877. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      15316. kBytes
   fftplans  :      65596. kBytes
   grid      :     118070. kBytes
   one-center:          3. kBytes
   wavefun   :       5892. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       77.453
                            User time (sec):       72.713
                          System time (sec):        4.741
                         Elapsed time (sec):       77.756
  
                   Maximum memory used (kb):      408084.
                   Average memory used (kb):           0.
  
                          Minor page faults:       173473
                          Major page faults:            0
                 Voluntary context switches:         1506
