 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:28:15
 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       =    32.0000000000
 C/A-ratio  =     0.1326700744
  
  Lattice vectors:
  
 A1 = (  32.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  32.0000000000,   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=  10389
   dimension x,y,z NGX =   300 NGY =  300 NGZ =   40
   dimension x,y,z NGXF=   600 NGYF=  600 NGZF=   80
   support grid    NGXF=   600 NGYF=  600 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.59, 15.59, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.17, 31.17, 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.  73.80 73.80  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=  -0.234E-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.               =    1449.11      9779.08
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.216106  0.408381  0.635418  0.046702
  Thomas-Fermi vector in A             =   0.991260
 
 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 :     4347.33
      direct lattice vectors                 reciprocal lattice vectors
    32.000000000  0.000000000  0.000000000     0.031250000  0.000000000  0.000000000
     0.000000000 32.000000000  0.000000000     0.000000000  0.031250000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    32.000000000 32.000000000  4.245442381     0.031250000  0.031250000  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:  223511
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  223312
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  223524

 maximum and minimum number of plane-waves per node :     28181    27744

 maximum number of plane-waves:    223524
 maximum index in each direction: 
   IXMAX=   73   IYMAX=   73   IZMAX=    9
   IXMIN=  -73   IYMIN=  -73   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   267744. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      17585. kBytes
   fftplans  :      76044. kBytes
   grid      :     137347. kBytes
   one-center:          3. kBytes
   wavefun   :       6765. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX =147   NGY =147   NGZ = 19
  (NGX  =600   NGY  =600   NGZ  = 80)
  gives a total of 410571 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          912 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.109
 Maximum number of real-space cells 2x 2x 9
 Maximum number of reciprocal cells 5x 5x 1

    FEWALD:  cpu time    0.0014: real time    0.0014


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


    POTLOK:  cpu time    1.3188: real time    1.3340
    SETDIJ:  cpu time    0.0023: real time    0.0025
     EDDAV:  cpu time    1.2951: real time    1.3003
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    2.6167: real time    2.6372

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7991347E+02  (-0.2176753E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -875.20609655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695356
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =       -66.14094450
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        79.91346985 eV

  energy without entropy =       79.91346985  energy(sigma->0) =       79.91346985


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




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


     EDDAV:  cpu time    1.3801: real time    1.3846
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.3802: real time    1.3847

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.5653447E+02  (-0.4745156E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -875.20609655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695356
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -122.67540998
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        23.37900438 eV

  energy without entropy =       23.37900438  energy(sigma->0) =       23.37900438


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




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


     EDDAV:  cpu time    1.1444: real time    1.1484
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.1445: real time    1.1485

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.4114761E+02  (-0.4109729E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -875.20609655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695356
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.82301529
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.76860093 eV

  energy without entropy =      -17.76860093  energy(sigma->0) =      -17.76860093


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




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


     EDDAV:  cpu time    1.6543: real time    1.6604
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.6544: real time    1.6605

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.4219279E+01  (-0.4218708E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -875.20609655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695356
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -168.04229423
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.98787987 eV

  energy without entropy =      -21.98787987  energy(sigma->0) =      -21.98787987


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




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


     EDDAV:  cpu time    1.4155: real time    1.4202
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5364: real time    0.5378
    MIXING:  cpu time    0.0465: real time    0.0468
    --------------------------------------------
      LOOP:  cpu time    1.9985: real time    2.0050

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.1582966E-01  (-0.1582942E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540272 magnetization 

 Broyden mixing:
  rms(total) = 0.84957E+00    rms(broyden)= 0.84955E+00
  rms(prec ) = 0.87388E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -875.20609655
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695356
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -168.05812389
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00370954 eV

  energy without entropy =      -22.00370954  energy(sigma->0) =      -22.00370954


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




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


    POTLOK:  cpu time    1.2585: real time    1.2735
    SETDIJ:  cpu time    0.0145: real time    0.0146
     EDDAV:  cpu time    1.3522: real time    1.3567
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.5335: real time    0.5353
    MIXING:  cpu time    0.0478: real time    0.0480
    --------------------------------------------
      LOOP:  cpu time    3.2067: real time    3.2283

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1622714E+01  (-0.5159203E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3018135 magnetization 

 Broyden mixing:
  rms(total) = 0.46733E+00    rms(broyden)= 0.46733E+00
  rms(prec ) = 0.47653E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2546
  1.2546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -894.06383520
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70091484
  PAW double counting   =       504.78032008     -506.75823689
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.42298339
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38099552 eV

  energy without entropy =      -20.38099552  energy(sigma->0) =      -20.38099552


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




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


    POTLOK:  cpu time    1.2752: real time    1.2793
    SETDIJ:  cpu time    0.0070: real time    0.0070
     EDDAV:  cpu time    1.3830: real time    1.3870
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.5285: real time    0.5302
    MIXING:  cpu time    0.0495: real time    0.0496
    --------------------------------------------
      LOOP:  cpu time    3.2433: real time    3.2532

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.3164191E+00  (-0.1559796E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3084834 magnetization 

 Broyden mixing:
  rms(total) = 0.23681E+00    rms(broyden)= 0.23681E+00
  rms(prec ) = 0.24137E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3860
  0.7641  2.0080

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -902.25806571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.16026106
  PAW double counting   =       688.25138032     -690.31009157
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.29088554
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06457642 eV

  energy without entropy =      -20.06457642  energy(sigma->0) =      -20.06457642


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




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


    POTLOK:  cpu time    1.2806: real time    1.2847
    SETDIJ:  cpu time    0.0075: real time    0.0075
     EDDAV:  cpu time    1.3484: real time    1.3529
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5311: real time    0.5326
    MIXING:  cpu time    0.0487: real time    0.0489
    --------------------------------------------
      LOOP:  cpu time    3.2164: real time    3.2267

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.6932136E-01  (-0.4318543E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2932037 magnetization 

 Broyden mixing:
  rms(total) = 0.83807E-01    rms(broyden)= 0.83807E-01
  rms(prec ) = 0.85290E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5011
  2.1451  1.6578  0.7003

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -908.49713961
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.52258146
  PAW double counting   =       847.62162867     -849.72763686
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.29751375
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99525506 eV

  energy without entropy =      -19.99525506  energy(sigma->0) =      -19.99525506


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




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


    POTLOK:  cpu time    1.2700: real time    1.2853
    SETDIJ:  cpu time    0.0107: real time    0.0107
     EDDAV:  cpu time    1.2443: real time    1.2481
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.5316: real time    0.5332
    MIXING:  cpu time    0.0493: real time    0.0494
    --------------------------------------------
      LOOP:  cpu time    3.1060: real time    3.1268

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7131358E-02  (-0.3093562E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951984 magnetization 

 Broyden mixing:
  rms(total) = 0.15664E-01    rms(broyden)= 0.15663E-01
  rms(prec ) = 0.17117E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4081
  2.3254  1.6026  0.9890  0.7157

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -908.58887660
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51524891
  PAW double counting   =       900.50727303     -902.59057241
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.21402166
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98812370 eV

  energy without entropy =      -19.98812370  energy(sigma->0) =      -19.98812370


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




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


    POTLOK:  cpu time    1.2800: real time    1.2846
    SETDIJ:  cpu time    0.0079: real time    0.0080
     EDDAV:  cpu time    1.3840: real time    1.3879
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5302: real time    0.5317
    MIXING:  cpu time    0.0505: real time    0.0506
    --------------------------------------------
      LOOP:  cpu time    3.2528: real time    3.2628

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.4916699E-03  (-0.1280950E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954479 magnetization 

 Broyden mixing:
  rms(total) = 0.79399E-02    rms(broyden)= 0.79399E-02
  rms(prec ) = 0.95079E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4974
  2.2842  1.9774  1.6657  0.7116  0.8480

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -909.20031050
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53776195
  PAW double counting   =       908.55320709     -910.63653473
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.62458087
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98763203 eV

  energy without entropy =      -19.98763203  energy(sigma->0) =      -19.98763203


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




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


    POTLOK:  cpu time    1.2753: real time    1.2799
    SETDIJ:  cpu time    0.0141: real time    0.0142
     EDDAV:  cpu time    1.0774: real time    1.0813
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5305: real time    0.5321
    MIXING:  cpu time    0.0522: real time    0.0524
    --------------------------------------------
      LOOP:  cpu time    2.9497: real time    2.9599

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.3039378E-03  (-0.5757302E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953064 magnetization 

 Broyden mixing:
  rms(total) = 0.39504E-02    rms(broyden)= 0.39504E-02
  rms(prec ) = 0.52684E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5801
  2.8814  2.3837  0.7103  1.4160  0.9878  1.1015

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -909.94344973
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55777311
  PAW double counting   =       907.21556469     -909.29856092
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.90208816
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98793597 eV

  energy without entropy =      -19.98793597  energy(sigma->0) =      -19.98793597


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




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


    POTLOK:  cpu time    1.2768: real time    1.2811
    SETDIJ:  cpu time    0.0138: real time    0.0138
     EDDAV:  cpu time    1.2075: real time    1.2213
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5290: real time    0.5306
    MIXING:  cpu time    0.0513: real time    0.0515
    --------------------------------------------
      LOOP:  cpu time    3.0786: real time    3.0984

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4589814E-03  (-0.1336072E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953108 magnetization 

 Broyden mixing:
  rms(total) = 0.22035E-02    rms(broyden)= 0.22035E-02
  rms(prec ) = 0.32198E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7973
  3.6174  2.4133  2.4133  1.4939  0.7108  1.0204  0.9122

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -910.39426824
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56508934
  PAW double counting   =       906.43234579     -908.51353674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.46085013
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98839495 eV

  energy without entropy =      -19.98839495  energy(sigma->0) =      -19.98839495


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




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


    POTLOK:  cpu time    1.2785: real time    1.2828
    SETDIJ:  cpu time    0.0092: real time    0.0092
     EDDAV:  cpu time    1.2123: real time    1.2159
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5298: real time    0.5314
    MIXING:  cpu time    0.0523: real time    0.0525
    --------------------------------------------
      LOOP:  cpu time    3.0823: real time    3.0919

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8060876E-03  (-0.2704987E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951754 magnetization 

 Broyden mixing:
  rms(total) = 0.12320E-02    rms(broyden)= 0.12320E-02
  rms(prec ) = 0.16662E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7972
  4.3295  2.5309  2.0902  1.5577  0.7112  0.8781  1.1400  1.1400

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -910.99599082
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57566617
  PAW double counting   =       905.31342927     -907.39463829
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.87049241
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98920104 eV

  energy without entropy =      -19.98920104  energy(sigma->0) =      -19.98920104


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




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


    POTLOK:  cpu time    1.2812: real time    1.2854
    SETDIJ:  cpu time    0.0101: real time    0.0101
     EDDAV:  cpu time    1.3454: real time    1.3493
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.5308: real time    0.5327
    MIXING:  cpu time    0.0556: real time    0.0558
    --------------------------------------------
      LOOP:  cpu time    3.2233: real time    3.2335

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.4959440E-03  (-0.1784928E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951756 magnetization 

 Broyden mixing:
  rms(total) = 0.86789E-03    rms(broyden)= 0.86789E-03
  rms(prec ) = 0.11556E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0888
  6.0666  2.9669  2.3744  2.2328  1.5008  0.7111  0.9051  1.0208  1.0208

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.14661713
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57641211
  PAW double counting   =       904.80222637     -906.88333010
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.72121327
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98969698 eV

  energy without entropy =      -19.98969698  energy(sigma->0) =      -19.98969698


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




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


    POTLOK:  cpu time    1.2824: real time    1.2868
    SETDIJ:  cpu time    0.0068: real time    0.0068
     EDDAV:  cpu time    1.2084: real time    1.3628
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5301: real time    0.5319
    MIXING:  cpu time    0.0545: real time    0.0546
    --------------------------------------------
      LOOP:  cpu time    3.0823: real time    3.2430

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8932565E-03  (-0.6985373E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951595 magnetization 

 Broyden mixing:
  rms(total) = 0.40889E-03    rms(broyden)= 0.40889E-03
  rms(prec ) = 0.53782E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1529
  6.7282  3.3510  2.5013  1.8948  1.8948  1.4976  0.7111  1.0731  0.9548  0.9220

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.31681127
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57700700
  PAW double counting   =       905.30820136     -907.38945937
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.55235299
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99059024 eV

  energy without entropy =      -19.99059024  energy(sigma->0) =      -19.99059024


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




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


    POTLOK:  cpu time    1.2737: real time    1.2782
    SETDIJ:  cpu time    0.0122: real time    0.0123
     EDDAV:  cpu time    1.3145: real time    1.3187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.5298: real time    0.5312
    MIXING:  cpu time    0.0564: real time    0.0565
    --------------------------------------------
      LOOP:  cpu time    3.1867: real time    3.1970

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.4030970E-03  (-0.3139696E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951409 magnetization 

 Broyden mixing:
  rms(total) = 0.30900E-03    rms(broyden)= 0.30900E-03
  rms(prec ) = 0.36133E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3792
  7.9737  4.5323  2.8696  2.3837  2.2011  1.4615  0.7110  0.9034  1.0710  1.0317
  1.0317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.33028349
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57580846
  PAW double counting   =       905.46924842     -907.55035715
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.53823460
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99099334 eV

  energy without entropy =      -19.99099334  energy(sigma->0) =      -19.99099334


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




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


    POTLOK:  cpu time    1.2674: real time    1.2713
    SETDIJ:  cpu time    0.0118: real time    0.0119
     EDDAV:  cpu time    1.3190: real time    1.3228
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5291: real time    0.5311
    MIXING:  cpu time    0.0576: real time    0.0578
    --------------------------------------------
      LOOP:  cpu time    3.1851: real time    3.1951

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.2044741E-03  (-0.1508036E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951461 magnetization 

 Broyden mixing:
  rms(total) = 0.13615E-03    rms(broyden)= 0.13615E-03
  rms(prec ) = 0.15667E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3108
  7.9973  4.7067  2.5801  2.5801  2.2229  1.5286  0.7111  1.2717  1.2717  0.9043
  0.9774  0.9774

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.34720612
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57534071
  PAW double counting   =       905.28112399     -907.36218119
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.52110025
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99119781 eV

  energy without entropy =      -19.99119781  energy(sigma->0) =      -19.99119781


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




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


    POTLOK:  cpu time    1.2734: real time    1.2776
    SETDIJ:  cpu time    0.0064: real time    0.0064
     EDDAV:  cpu time    1.5640: real time    1.5686
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5286: real time    0.5302
    MIXING:  cpu time    0.0603: real time    0.0605
    --------------------------------------------
      LOOP:  cpu time    3.4329: real time    3.4435

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3595656E-04  (-0.3018875E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951441 magnetization 

 Broyden mixing:
  rms(total) = 0.56161E-04    rms(broyden)= 0.56161E-04
  rms(prec ) = 0.77722E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4830
  8.7398  5.5847  3.5768  2.5038  2.5038  2.2037  1.4498  0.7111  1.0766  1.0766
  0.9009  0.9755  0.9755

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.34907182
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57524698
  PAW double counting   =       905.24189813     -907.32299674
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.51913534
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99123377 eV

  energy without entropy =      -19.99123377  energy(sigma->0) =      -19.99123377


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




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


    POTLOK:  cpu time    1.2756: real time    1.2796
    SETDIJ:  cpu time    0.0058: real time    0.0058
     EDDAV:  cpu time    1.2205: real time    1.2247
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5286: real time    0.5300
    MIXING:  cpu time    0.0631: real time    0.0633
    --------------------------------------------
      LOOP:  cpu time    3.0938: real time    3.1036

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4176146E-04  (-0.1134228E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951438 magnetization 

 Broyden mixing:
  rms(total) = 0.48464E-04    rms(broyden)= 0.48464E-04
  rms(prec ) = 0.52999E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3924
  8.6557  5.6401  3.5360  2.5523  2.4884  2.2171  1.4851  0.7110  1.1850  1.1850
  0.9010  0.9859  0.9758  0.9758

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35535152
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57525796
  PAW double counting   =       905.23231159     -907.31342114
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.51289745
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127553 eV

  energy without entropy =      -19.99127553  energy(sigma->0) =      -19.99127553


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




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


    POTLOK:  cpu time    1.2774: real time    1.2813
    SETDIJ:  cpu time    0.0744: real time    0.0745
     EDDAV:  cpu time    1.3862: real time    1.3904
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5290: real time    0.5306
    MIXING:  cpu time    0.0655: real time    0.0661
    --------------------------------------------
      LOOP:  cpu time    3.3326: real time    3.3430

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.5811239E-05  (-0.4874621E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.39999E-04    rms(broyden)= 0.39999E-04
  rms(prec ) = 0.43561E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5129
  9.1613  6.1551  4.2369  3.0551  2.4240  2.4240  2.1727  1.4490  0.7110  1.1179
  1.0707  0.9833  0.9833  0.9007  0.8484

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35739821
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57531915
  PAW double counting   =       905.24397266     -907.32508799
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.51091198
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128134 eV

  energy without entropy =      -19.99128134  energy(sigma->0) =      -19.99128134


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




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


    POTLOK:  cpu time    1.2838: real time    1.2883
    SETDIJ:  cpu time    0.0088: real time    0.0088
     EDDAV:  cpu time    1.2125: real time    1.2164
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.5326: real time    0.5345
    MIXING:  cpu time    0.0666: real time    0.0669
    --------------------------------------------
      LOOP:  cpu time    3.1044: real time    3.1151

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.6576902E-05  (-0.5312087E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951420 magnetization 

 Broyden mixing:
  rms(total) = 0.13292E-04    rms(broyden)= 0.13292E-04
  rms(prec ) = 0.14936E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5462
  9.2214  6.3864  4.6646  3.1732  2.7217  2.3371  2.1959  1.8826  1.4528  0.7111
  1.1668  0.9017  1.0263  0.9696  0.9696  0.9595

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35831807
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529664
  PAW double counting   =       905.25744609     -907.33854416
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50999346
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128792 eV

  energy without entropy =      -19.99128792  energy(sigma->0) =      -19.99128792


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




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


    POTLOK:  cpu time    1.2969: real time    1.3049
    SETDIJ:  cpu time    0.0037: real time    0.0037
     EDDAV:  cpu time    1.3842: real time    1.3885
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5278: real time    0.5295
    MIXING:  cpu time    0.0710: real time    0.0712
    --------------------------------------------
      LOOP:  cpu time    3.2838: real time    3.2979

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.1830997E-05  (-0.4983729E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.69805E-05    rms(broyden)= 0.69804E-05
  rms(prec ) = 0.78123E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5597
  9.3780  6.7711  4.9858  3.5991  2.7355  2.4124  2.4124  2.0956  1.4442  0.7111
  1.1908  1.0523  1.0024  1.0024  0.9029  0.9096  0.9096

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35879639
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529454
  PAW double counting   =       905.25410469     -907.33520142
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50951620
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128975 eV

  energy without entropy =      -19.99128975  energy(sigma->0) =      -19.99128975


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




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


    POTLOK:  cpu time    1.2941: real time    1.3022
    SETDIJ:  cpu time    0.0083: real time    0.0083
     EDDAV:  cpu time    1.1424: real time    1.1462
       DOS:  cpu time    0.0001: real time    0.0002
    CHARGE:  cpu time    0.5273: real time    0.5291
    MIXING:  cpu time    0.0725: real time    0.0727
    --------------------------------------------
      LOOP:  cpu time    3.0447: real time    3.0585

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.5719583E-06  (-0.1011982E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951428 magnetization 

 Broyden mixing:
  rms(total) = 0.31570E-05    rms(broyden)= 0.31570E-05
  rms(prec ) = 0.38014E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6217
  9.4028  7.1464  5.2671  4.0094  3.0310  2.4201  2.3560  2.3560  2.0425  1.4425
  0.7111  1.1985  1.0251  1.0251  0.9055  0.9505  0.9505  0.9505

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35865615
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528130
  PAW double counting   =       905.25091936     -907.33201633
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50964354
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129032 eV

  energy without entropy =      -19.99129032  energy(sigma->0) =      -19.99129032


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




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


    POTLOK:  cpu time    1.2858: real time    1.2907
    SETDIJ:  cpu time    0.0100: real time    0.0100
     EDDAV:  cpu time    1.1469: real time    1.1502
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5282: real time    0.5296
    MIXING:  cpu time    0.0747: real time    0.0748
    --------------------------------------------
      LOOP:  cpu time    3.0457: real time    3.0555

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4217420E-06  (-0.4841549E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.14729E-05    rms(broyden)= 0.14729E-05
  rms(prec ) = 0.17283E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6288
  9.5043  7.4506  5.6575  4.3627  3.2898  2.7121  2.3680  2.3680  2.0712  1.4455
  0.7111  1.1962  1.0755  1.0083  1.0083  0.9057  0.9311  0.9405  0.9405

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35877552
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528321
  PAW double counting   =       905.25007217     -907.33117090
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50952473
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129074 eV

  energy without entropy =      -19.99129074  energy(sigma->0) =      -19.99129074


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




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


    POTLOK:  cpu time    1.2901: real time    1.2948
    SETDIJ:  cpu time    0.0142: real time    0.0142
     EDDAV:  cpu time    1.2115: real time    1.2156
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.5279: real time    0.5293
    MIXING:  cpu time    0.0776: real time    0.0780
    --------------------------------------------
      LOOP:  cpu time    3.1216: real time    3.1321

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.8432301E-07  ( 0.7425971E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.16946E-05    rms(broyden)= 0.16946E-05
  rms(prec ) = 0.17777E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7278
  9.5661  7.9874  6.0988  4.7946  3.6660  2.9859  2.5820  2.3499  2.3499  2.0570
  1.4453  0.7111  1.1868  1.0424  1.0002  1.0002  0.9043  0.9648  0.9320  0.9320

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35882336
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528308
  PAW double counting   =       905.25038768     -907.33148681
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50947645
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129083 eV

  energy without entropy =      -19.99129083  energy(sigma->0) =      -19.99129083


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




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


    POTLOK:  cpu time    1.2844: real time    1.2884
    SETDIJ:  cpu time    0.0073: real time    0.0073
     EDDAV:  cpu time    1.3832: real time    1.3873
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5285: real time    0.5300
    MIXING:  cpu time    0.0814: real time    0.0817
    --------------------------------------------
      LOOP:  cpu time    3.2850: real time    3.2947

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.7948586E-07  ( 0.1619185E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.67004E-06    rms(broyden)= 0.67004E-06
  rms(prec ) = 0.70445E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6905
  9.5690  8.1149  6.1827  4.8408  3.8047  2.9985  2.4994  2.4994  2.3937  2.0665
  1.4460  1.4004  0.7111  1.1627  1.0157  1.0157  1.0190  0.9046  0.9668  0.9447
  0.9447

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35886896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528378
  PAW double counting   =       905.25151812     -907.33261665
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50943223
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129091 eV

  energy without entropy =      -19.99129091  energy(sigma->0) =      -19.99129091


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




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


    POTLOK:  cpu time    1.2942: real time    1.2989
    SETDIJ:  cpu time    0.0049: real time    0.0049
     EDDAV:  cpu time    1.2863: real time    1.2899
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.5284: real time    0.5300
    MIXING:  cpu time    0.0835: real time    0.0837
    --------------------------------------------
      LOOP:  cpu time    3.1973: real time    3.2075

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.1610465E-07  ( 0.1752509E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.30460E-06    rms(broyden)= 0.30460E-06
  rms(prec ) = 0.33375E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7411
  9.6566  8.3949  6.4868  5.1721  4.1951  3.3750  2.8515  2.4823  2.2989  2.2989
  2.0497  1.4452  0.7111  1.1854  0.9963  0.9963  1.0277  0.9972  0.9294  0.9294
  0.9056  0.9182

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35887673
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528373
  PAW double counting   =       905.25100939     -907.33210785
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50942449
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129092 eV

  energy without entropy =      -19.99129092  energy(sigma->0) =      -19.99129092


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




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


    POTLOK:  cpu time    1.2945: real time    1.2987
    SETDIJ:  cpu time    0.0068: real time    0.0068
     EDDAV:  cpu time    1.2449: real time    1.2485
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.5463: real time    2.5540

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.9432028E-08  ( 0.1711706E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.10241231
  Ewald energy   TEWEN  =       565.09210458
  -Hartree energ DENC   =      -911.35887149
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528326
  PAW double counting   =       905.25081021     -907.33190866
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.50942928
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129093 eV

  energy without entropy =      -19.99129093  energy(sigma->0) =      -19.99129093


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




 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 -60.4208       2 -44.2260       3 -74.0676
 
 
 
 E-fermi :  -8.9225     XC(G=0):  -0.1349     alpha+bet : -0.0494


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1805      2.00000
      2     -14.3698      2.00000
      3     -10.2098      2.00000
      4      -9.2162      2.00000
      5      -9.2162      2.00000
      6      -0.6067      0.00000
      7      -0.6067      0.00000
      8      -0.3747      0.00000
      9       0.0634      0.00000
     10       0.1315      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1535      2.00000
      2     -14.7230      2.00000
      3      -9.6010      2.00000
      4      -9.1433      2.00000
      5      -9.1433      2.00000
      6      -1.1889      0.00000
      7      -1.1889      0.00000
      8       0.1036      0.00000
      9       0.5811      0.00000
     10       0.6608      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1261      2.00000
      2     -15.0186      2.00000
      3      -9.0667      2.00000
      4      -9.0667      2.00000
      5      -9.0201      2.00000
      6      -1.6481      0.00000
      7      -1.6481      0.00000
      8       1.1111      0.00000
      9       1.6950      0.00000
     10       2.1333      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  13.782  -0.000  -0.004  -0.000   0.000   0.018   0.000
 13.782  18.331  -0.000  -0.006  -0.000   0.000   0.024   0.000
 -0.000  -0.000  -4.455  -0.000  -0.000   8.713   0.000   0.000
 -0.004  -0.006  -0.000  -4.486  -0.000   0.000   8.760   0.000
 -0.000  -0.000  -0.000  -0.000  -4.455   0.000   0.000   8.713
  0.000   0.000   8.713   0.000   0.000 -19.183  -0.000  -0.000
  0.018   0.024   0.000   8.760   0.000  -0.000 -19.251  -0.000
  0.000   0.000   0.000   0.000   8.713  -0.000  -0.000 -19.183
 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    0.5276: real time    0.5294
    FORLOC:  cpu time    0.0729: real time    0.0731
    FORNL :  cpu time    0.0276: real time    0.0278
    STRESS:  cpu time    0.5538: real time    0.5556
    FORCOR:  cpu time    1.3661: real time    1.3703
    FORHAR:  cpu time    0.3689: real time    0.3699
    MIXING:  cpu time    0.0898: real time    0.0900
    OFIELD:  cpu time    0.0001: real time    0.0001

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

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

 E6    (eV) :    -0.0337
 E8    (eV) :    -0.0134
 % E8        : 28.42
    FORVDW:  cpu time    0.0127: real time    0.0146

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.10241     0.10241     0.10241
  Ewald    -169.59111  -169.59111   904.27433    -0.00000    -0.00000    -0.00000
  Hartree    34.28219    34.28219   842.79451    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281    -0.00000    -0.00000    -0.00000
  Local      12.85783    12.85783 -1834.82958     0.00000    -0.00000     0.00000
  n-local   -13.92023   -13.92023   -19.33306     0.00000    -0.00000     0.00000
  augment     0.58138     0.58138     0.52833    -0.00000     0.00000     0.00000
  Kinetic   174.79612   174.79612   144.25806    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00000    -0.00000    -0.06692     0.00000     0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02438    -0.02438     0.12527     0.00000     0.00000     0.00000
  in kB      -0.00898    -0.00898     0.04617     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 :     4347.33
      direct lattice vectors                 reciprocal lattice vectors
    32.000000000  0.000000000  0.000000000     0.031250000  0.000000000  0.000000000
     0.000000000 32.000000000  0.000000000     0.000000000  0.031250000  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    32.000000000 32.000000000  4.245442381     0.031250000  0.031250000  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.107E-14 -.525E-13 -.140E+03   0.596E-20 0.596E-20 0.146E+03   0.000E+00 0.000E+00 -.661E+01   0.222E-13 0.291E-13 0.221E-05
   -.726E-16 0.118E-13 -.339E+02   0.125E-20 0.125E-20 0.401E+02   0.000E+00 0.000E+00 -.607E+01   0.500E-14 0.579E-14 -.156E-06
   -.135E-14 0.155E-12 0.149E+03   -.590E-20 -.590E-20 -.186E+03   0.000E+00 0.000E+00 0.375E+02   0.349E-13 0.476E-13 -.239E-05
 -----------------------------------------------------------------------------------------------
   -.359E-15 0.114E-12 -.248E+02   0.131E-20 0.131E-20 0.000E+00   0.000E+00 0.000E+00 0.248E+02   0.620E-13 0.825E-13 -.331E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000      0.000000     -0.164956
      0.00000      0.00000      1.08922         0.000000      0.000000      0.174958
      0.00000      0.00000      3.08591         0.000000     -0.000000     -0.010002
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000192


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03830909 eV

  energy  without entropy=      -20.03830909  energy(sigma->0) =      -20.03830909
  enthalpy is  TOTEN    =       -20.03559570 eV   P V=        0.00271339



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


    POTLOK:  cpu time    1.3121: real time    1.3163


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


     LOOP+:  cpu time   85.4323: real time   85.9175
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   267744. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      17585. kBytes
   fftplans  :      76044. kBytes
   grid      :     137347. kBytes
   one-center:          3. kBytes
   wavefun   :       6765. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       90.507
                            User time (sec):       85.249
                          System time (sec):        5.259
                         Elapsed time (sec):       91.051
  
                   Maximum memory used (kb):      465192.
                   Average memory used (kb):           0.
  
                          Minor page faults:       150023
                          Major page faults:            0
                 Voluntary context switches:         1415
