 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  17:55:24
 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
 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  1.000-   2 1.10   3 1.16
   2  0.000  0.000  0.259-   1 1.10
   3  0.000  0.000  0.725-   1 1.16
 
  LATTYP: Found a simple tetragonal cell.
 ALAT       =    30.0000000000
 C/A-ratio  =     0.1407680207
  
  Lattice vectors:
  
 A1 = (  30.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  30.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2230406218)


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

 
 
 KPOINTS: Automatic mesh                          

Automatic generation of k-mesh.
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   179.999999     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  0.059199      2.000000
  0.000000  0.000000  0.118398      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=  10352
   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, 15.75 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 31.49 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  9.74*2*pi/ulx,y,z
   ENINI  =  800.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =     60;   NELMIN=  2; NELMDL=  0     # 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.               =    1266.91      8549.55
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.226005  0.427088  0.694965  0.051078
  Thomas-Fermi vector in A             =   1.013709
 
 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 :     3800.74
      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  4.223040622     0.000000000  0.000000000  0.236796207

  length of vectors
    30.000000000 30.000000000  4.223040622     0.033333333  0.033333333  0.236796207


 
 k-points in units of 2pi/SCALE and weight: Automatic mesh                          
   0.00000000  0.00000000  0.00000000       0.250
   0.00000000  0.00000000  0.05919905       0.500
   0.00000000  0.00000000  0.11839810       0.250
 
 k-points in reciprocal lattice and weights: Automatic mesh                          
   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  0.99951737
   0.00000000  0.00000000  0.25897878
   0.00000000  0.00000000  0.72494194
 
 position of ions in cartesian coordinates  (Angst):
   0.00000000  0.00000000  4.22100245
   0.00000000  0.00000000  1.09367792
   0.00000000  0.00000000  3.06145928
 


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


 k-point  1 :   0.0000 0.0000 0.0000  plane waves:  195471
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  195219
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  195420

 maximum and minimum number of plane-waves per node :     24566    24208

 maximum number of plane-waves:    195471
 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   234892. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      15329. kBytes
   fftplans  :      65593. kBytes
   grid      :     118070. kBytes
   one-center:          3. kBytes
   wavefun   :       5897. 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=   0.114
 Maximum number of real-space cells 2x 2x 9
 Maximum number of reciprocal cells 5x 5x 1

    FEWALD:  cpu time    0.0014: real time    0.0015


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


    POTLOK:  cpu time    1.1195: real time    1.1448
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    1.1087: real time    1.1183
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    2.2290: real time    2.2640

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.8262839E+02  (-0.2127770E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -856.57893019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65052550
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000204
  eigenvalues    EBANDS =       -63.23837734
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        82.62839395 eV

  energy without entropy =       82.62839599  energy(sigma->0) =       82.62839497


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




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


     EDDAV:  cpu time    1.2137: real time    1.2204
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.2138: real time    1.2205

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.5834111E+02  (-0.4928876E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -856.57893019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65052550
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -121.57949279
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        24.28728054 eV

  energy without entropy =       24.28728054  energy(sigma->0) =       24.28728054


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




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


     EDDAV:  cpu time    1.0973: real time    1.1054
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.0974: real time    1.1055

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.4154033E+02  (-0.4148843E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -856.57893019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65052550
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -163.11982507
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.25305174 eV

  energy without entropy =      -17.25305174  energy(sigma->0) =      -17.25305174


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




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


     EDDAV:  cpu time    1.3395: real time    1.3469
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    1.3397: real time    1.3471

 eigenvalue-minimisations  :   112
 total energy-change (2. order) :-0.4718903E+01  (-0.4718547E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -856.57893019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65052550
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.83872780
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.97195447 eV

  energy without entropy =      -21.97195447  energy(sigma->0) =      -21.97195447


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




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


     EDDAV:  cpu time    1.1855: real time    1.1983
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4677: real time    0.4689
    MIXING:  cpu time    0.0406: real time    0.0407
    --------------------------------------------
      LOOP:  cpu time    1.6940: real time    1.7081

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.2381705E-01  (-0.2381573E-01)
 number of electron      10.0000000 magnetization 
 augmentation part        0.3539842 magnetization 

 Broyden mixing:
  rms(total) = 0.84780E+00    rms(broyden)= 0.84778E+00
  rms(prec ) = 0.87539E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -856.57893019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.65052550
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.86254485
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.99577151 eV

  energy without entropy =      -21.99577151  energy(sigma->0) =      -21.99577151


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




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


    POTLOK:  cpu time    1.0895: real time    1.0953
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    1.1887: real time    1.1953
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4631: real time    0.4671
    MIXING:  cpu time    0.0407: real time    0.0408
    --------------------------------------------
      LOOP:  cpu time    2.7833: real time    2.7998

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1616218E+01  (-0.5192136E+00)
 number of electron      10.0000000 magnetization 
 augmentation part        0.3015661 magnetization 

 Broyden mixing:
  rms(total) = 0.46597E+00    rms(broyden)= 0.46597E+00
  rms(prec ) = 0.47638E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2494
  1.2494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -875.40882320
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70139822
  PAW double counting   =       504.37774458     -506.35550809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.25881046
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.37955324 eV

  energy without entropy =      -20.37955324  energy(sigma->0) =      -20.37955324


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




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


    POTLOK:  cpu time    1.0778: real time    1.0974
    SETDIJ:  cpu time    0.0062: real time    0.0062
     EDDAV:  cpu time    1.1601: real time    1.1693
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4640: real time    0.4677
    MIXING:  cpu time    0.0412: real time    0.0413
    --------------------------------------------
      LOOP:  cpu time    2.7494: real time    2.7821

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.3146233E+00  (-0.1533177E+00)
 number of electron      10.0000000 magnetization 
 augmentation part        0.3082083 magnetization 

 Broyden mixing:
  rms(total) = 0.23644E+00    rms(broyden)= 0.23644E+00
  rms(prec ) = 0.24160E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3869
  0.7648  2.0089

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -883.51394168
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15470481
  PAW double counting   =       686.37345878     -688.43131907
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.21227846
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06492991 eV

  energy without entropy =      -20.06492991  energy(sigma->0) =      -20.06492991


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




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


    POTLOK:  cpu time    1.0870: real time    1.0936
    SETDIJ:  cpu time    0.0063: real time    0.0063
     EDDAV:  cpu time    1.1594: real time    1.1658
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4640: real time    0.4651
    MIXING:  cpu time    0.0418: real time    0.0419
    --------------------------------------------
      LOOP:  cpu time    2.7587: real time    2.7730

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.6945916E-01  (-0.4262599E-01)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2930887 magnetization 

 Broyden mixing:
  rms(total) = 0.83371E-01    rms(broyden)= 0.83370E-01
  rms(prec ) = 0.85043E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5010
  2.1493  1.6524  0.7012

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -889.78215782
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51747371
  PAW double counting   =       845.94423703     -848.04963468
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.18983469
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99547075 eV

  energy without entropy =      -19.99547075  energy(sigma->0) =      -19.99547075


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




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


    POTLOK:  cpu time    1.0886: real time    1.1012
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.0732: real time    1.0791
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4626: real time    0.4640
    MIXING:  cpu time    0.0425: real time    0.0426
    --------------------------------------------
      LOOP:  cpu time    2.6675: real time    2.6874

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7100796E-02  (-0.2963254E-02)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2950463 magnetization 

 Broyden mixing:
  rms(total) = 0.15495E-01    rms(broyden)= 0.15495E-01
  rms(prec ) = 0.17136E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4118
  2.3299  1.6052  0.9963  0.7158

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -889.90979460
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51181920
  PAW double counting   =       898.87354669     -900.95661809
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.07176886
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98836995 eV

  energy without entropy =      -19.98836995  energy(sigma->0) =      -19.98836995


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




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


    POTLOK:  cpu time    1.0865: real time    1.0973
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    1.1878: real time    1.1960
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4625: real time    0.4762
    MIXING:  cpu time    0.0422: real time    0.0423
    --------------------------------------------
      LOOP:  cpu time    2.7835: real time    2.8164

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.4661743E-03  (-0.1368825E-03)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2952753 magnetization 

 Broyden mixing:
  rms(total) = 0.78949E-02    rms(broyden)= 0.78949E-02
  rms(prec ) = 0.96436E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5058
  2.2793  2.0261  1.6616  0.7123  0.8498

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -890.52166921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53412444
  PAW double counting   =       907.00751393     -909.09046243
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.48185622
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98790378 eV

  energy without entropy =      -19.98790378  energy(sigma->0) =      -19.98790378


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




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


    POTLOK:  cpu time    1.0857: real time    1.0959
    SETDIJ:  cpu time    0.0041: real time    0.0041
     EDDAV:  cpu time    0.9545: real time    0.9599
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4632: real time    0.4643
    MIXING:  cpu time    0.0415: real time    0.0460
    --------------------------------------------
      LOOP:  cpu time    2.5492: real time    2.5703

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.3345983E-03  (-0.6031799E-04)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2951236 magnetization 

 Broyden mixing:
  rms(total) = 0.38838E-02    rms(broyden)= 0.38838E-02
  rms(prec ) = 0.53241E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5786
  2.8660  2.3871  0.7110  1.4104  0.9806  1.1164

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -891.28369136
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55459671
  PAW double counting   =       905.54202034     -907.62460187
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.74100791
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98823838 eV

  energy without entropy =      -19.98823838  energy(sigma->0) =      -19.98823838


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




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


    POTLOK:  cpu time    1.0925: real time    1.1017
    SETDIJ:  cpu time    0.0009: real time    0.0009
     EDDAV:  cpu time    1.0416: real time    1.0470
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4640: real time    0.4654
    MIXING:  cpu time    0.0450: real time    0.0451
    --------------------------------------------
      LOOP:  cpu time    2.6442: real time    2.6603

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4594403E-03  (-0.1307115E-04)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2951316 magnetization 

 Broyden mixing:
  rms(total) = 0.21832E-02    rms(broyden)= 0.21832E-02
  rms(prec ) = 0.32953E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7927
  3.6027  2.4025  2.4025  1.4973  0.7115  1.0226  0.9097

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -891.71364046
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56130599
  PAW double counting   =       904.79712056     -906.87788249
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.32004714
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98869782 eV

  energy without entropy =      -19.98869782  energy(sigma->0) =      -19.98869782


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




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


    POTLOK:  cpu time    1.0841: real time    1.0932
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    1.0404: real time    1.0477
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4622: real time    0.4661
    MIXING:  cpu time    0.0451: real time    0.0452
    --------------------------------------------
      LOOP:  cpu time    2.6355: real time    2.6558

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.8006739E-03  (-0.2663661E-04)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949993 magnetization 

 Broyden mixing:
  rms(total) = 0.11973E-02    rms(broyden)= 0.11973E-02
  rms(prec ) = 0.16699E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7998
  4.3401  2.5350  2.1025  1.5498  0.7119  0.8778  1.1408  1.1408

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.31325690
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57181987
  PAW double counting   =       903.66113226     -905.74191307
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.73172636
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98949849 eV

  energy without entropy =      -19.98949849  energy(sigma->0) =      -19.98949849


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




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


    POTLOK:  cpu time    1.0881: real time    1.0945
    SETDIJ:  cpu time    0.0054: real time    0.0056
     EDDAV:  cpu time    1.1391: real time    1.2936
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4627: real time    0.4679
    MIXING:  cpu time    0.0469: real time    0.0470
    --------------------------------------------
      LOOP:  cpu time    2.7424: real time    2.9089

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.4990241E-03  (-0.1896957E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949952 magnetization 

 Broyden mixing:
  rms(total) = 0.85812E-03    rms(broyden)= 0.85812E-03
  rms(prec ) = 0.11582E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0901
  6.0617  2.9673  2.3715  2.2490  1.4993  0.7118  0.9038  1.0231  1.0231

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.46817191
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57270469
  PAW double counting   =       903.14872397     -905.22942966
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.57827032
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98999752 eV

  energy without entropy =      -19.98999752  energy(sigma->0) =      -19.98999752


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




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


    POTLOK:  cpu time    1.0835: real time    1.0912
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    1.0125: real time    1.0187
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4630: real time    0.4644
    MIXING:  cpu time    0.0467: real time    0.0468
    --------------------------------------------
      LOOP:  cpu time    2.6093: real time    2.6246

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.8574999E-03  (-0.6881959E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949817 magnetization 

 Broyden mixing:
  rms(total) = 0.40290E-03    rms(broyden)= 0.40290E-03
  rms(prec ) = 0.53757E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1487
  6.6832  3.3227  2.5056  1.9051  1.9051  1.4965  0.7117  1.0753  0.9171  0.9643

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.62732521
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57310481
  PAW double counting   =       903.67096739     -905.75181418
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.42023355
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99085502 eV

  energy without entropy =      -19.99085502  energy(sigma->0) =      -19.99085502


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




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


    POTLOK:  cpu time    1.0874: real time    1.0950
    SETDIJ:  cpu time    0.0006: real time    0.0006
     EDDAV:  cpu time    1.1537: real time    1.1658
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4634: real time    0.4646
    MIXING:  cpu time    0.0477: real time    0.0478
    --------------------------------------------
      LOOP:  cpu time    2.7530: real time    2.7740

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.3736125E-03  (-0.3001693E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949629 magnetization 

 Broyden mixing:
  rms(total) = 0.31006E-03    rms(broyden)= 0.31006E-03
  rms(prec ) = 0.36477E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3666
  7.8791  4.5077  2.8521  2.3779  2.2006  1.4608  0.7117  0.9026  1.0675  1.0360
  1.0360

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.63899236
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57193961
  PAW double counting   =       903.82140345     -905.90210036
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.40792468
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99122863 eV

  energy without entropy =      -19.99122863  energy(sigma->0) =      -19.99122863


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




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


    POTLOK:  cpu time    1.0888: real time    1.0947
    SETDIJ:  cpu time    0.0003: real time    0.0003
     EDDAV:  cpu time    1.1287: real time    1.1364
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4613: real time    0.4664
    MIXING:  cpu time    0.0493: real time    0.0494
    --------------------------------------------
      LOOP:  cpu time    2.7286: real time    2.7473

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.1799944E-03  (-0.1403022E-05)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949691 magnetization 

 Broyden mixing:
  rms(total) = 0.13133E-03    rms(broyden)= 0.13133E-03
  rms(prec ) = 0.15495E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3006
  7.8788  4.6806  2.5728  2.5728  2.2333  1.5385  0.7117  1.2764  1.2764  0.9038
  0.9813  0.9813

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.65491796
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57150186
  PAW double counting   =       903.64203571     -905.72268877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.39178517
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99140862 eV

  energy without entropy =      -19.99140862  energy(sigma->0) =      -19.99140862


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




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


    POTLOK:  cpu time    1.0792: real time    1.0988
    SETDIJ:  cpu time    0.0005: real time    0.0005
     EDDAV:  cpu time    1.3371: real time    1.3473
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4621: real time    0.4659
    MIXING:  cpu time    0.0510: real time    0.0511
    --------------------------------------------
      LOOP:  cpu time    2.9301: real time    2.9638

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3381078E-04  (-0.2934599E-07)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949664 magnetization 

 Broyden mixing:
  rms(total) = 0.55352E-04    rms(broyden)= 0.55351E-04
  rms(prec ) = 0.79420E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4616
  8.5433  5.5671  3.5419  2.4966  2.4966  2.2008  1.4495  0.7117  1.0736  1.0736
  0.8993  0.9731  0.9731

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.65702481
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57140689
  PAW double counting   =       903.59846234     -905.67915530
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38957726
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99144243 eV

  energy without entropy =      -19.99144243  energy(sigma->0) =      -19.99144243


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




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


    POTLOK:  cpu time    1.0940: real time    1.1013
    SETDIJ:  cpu time    0.0004: real time    0.0004
     EDDAV:  cpu time    1.0117: real time    1.0183
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4632: real time    0.4643
    MIXING:  cpu time    0.0537: real time    0.0538
    --------------------------------------------
      LOOP:  cpu time    2.6231: real time    2.6383

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.3570337E-04  (-0.1102041E-06)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949664 magnetization 

 Broyden mixing:
  rms(total) = 0.48534E-04    rms(broyden)= 0.48534E-04
  rms(prec ) = 0.54420E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3894
  8.4716  5.6211  3.5003  2.5947  2.4580  2.2180  1.5081  0.7117  1.2589  1.2589
  0.9001  0.9807  0.9807  0.9889

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66368160
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57143326
  PAW double counting   =       903.59004464     -905.67074901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38297114
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99147814 eV

  energy without entropy =      -19.99147814  energy(sigma->0) =      -19.99147814


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




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


    POTLOK:  cpu time    1.0845: real time    1.0983
    SETDIJ:  cpu time    0.0047: real time    0.0048
     EDDAV:  cpu time    1.1903: real time    1.1961
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4635: real time    0.4648
    MIXING:  cpu time    0.0547: real time    0.0548
    --------------------------------------------
      LOOP:  cpu time    2.7979: real time    2.8190

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.6782636E-05  (-0.5432439E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949652 magnetization 

 Broyden mixing:
  rms(total) = 0.39428E-04    rms(broyden)= 0.39428E-04
  rms(prec ) = 0.43600E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5013
  8.9899  6.1532  4.2656  3.0460  2.4230  2.4230  2.1661  1.4470  0.7117  1.1257
  1.0612  0.9835  0.9835  0.9005  0.8390

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66634791
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57150165
  PAW double counting   =       903.60595835     -905.68666747
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38037526
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99148492 eV

  energy without entropy =      -19.99148492  energy(sigma->0) =      -19.99148492


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




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


    POTLOK:  cpu time    1.0876: real time    1.0943
    SETDIJ:  cpu time    0.0011: real time    0.0011
     EDDAV:  cpu time    0.9838: real time    0.9894
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4587: real time    0.4719
    MIXING:  cpu time    0.0583: real time    0.0585
    --------------------------------------------
      LOOP:  cpu time    2.5898: real time    2.6154

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.4903432E-05  (-0.5534949E-08)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949647 magnetization 

 Broyden mixing:
  rms(total) = 0.13676E-04    rms(broyden)= 0.13676E-04
  rms(prec ) = 0.15706E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5839
  9.0955  6.5564  4.7741  3.3062  2.8070  2.2798  2.2798  2.0980  1.4497  0.7117
  1.1561  1.0386  0.9708  0.9708  0.8995  0.9477

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66713787
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57147122
  PAW double counting   =       903.61652752     -905.69721874
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37957766
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99148982 eV

  energy without entropy =      -19.99148982  energy(sigma->0) =      -19.99148982


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




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


    POTLOK:  cpu time    1.0884: real time    1.0975
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    1.1314: real time    1.1385
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4596: real time    0.4632
    MIXING:  cpu time    0.0604: real time    0.0606
    --------------------------------------------
      LOOP:  cpu time    2.7432: real time    2.7632

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.2133456E-05  (-0.6131939E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949652 magnetization 

 Broyden mixing:
  rms(total) = 0.69017E-05    rms(broyden)= 0.69016E-05
  rms(prec ) = 0.76600E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5603
  9.2666  6.9183  5.0238  3.6195  2.7456  2.3984  2.3984  2.0875  1.4440  0.7117
  1.1799  1.0465  0.9988  0.9988  0.9011  0.8928  0.8928

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66760326
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57146353
  PAW double counting   =       903.61215492     -905.69284476
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37910810
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149196 eV

  energy without entropy =      -19.99149196  energy(sigma->0) =      -19.99149196


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




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


    POTLOK:  cpu time    1.0988: real time    1.1063
    SETDIJ:  cpu time    0.0034: real time    0.0034
     EDDAV:  cpu time    1.0565: real time    1.0625
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4652: real time    0.4666
    MIXING:  cpu time    0.0656: real time    0.0657
    --------------------------------------------
      LOOP:  cpu time    2.6896: real time    2.7047

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4346782E-06  (-0.5021494E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949654 magnetization 

 Broyden mixing:
  rms(total) = 0.36067E-05    rms(broyden)= 0.36067E-05
  rms(prec ) = 0.42292E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6657
  9.3836  7.4624  5.4027  4.1560  3.1176  2.4414  2.4175  2.4175  2.0516  1.4437
  0.7117  1.1821  1.0158  1.0158  0.9018  0.9562  0.9562  0.9493

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66749623
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57145263
  PAW double counting   =       903.60941099     -905.69010073
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37920477
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149239 eV

  energy without entropy =      -19.99149239  energy(sigma->0) =      -19.99149239


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




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


    POTLOK:  cpu time    1.1012: real time    1.1100
    SETDIJ:  cpu time    0.0046: real time    0.0046
     EDDAV:  cpu time    0.9841: real time    0.9902
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4558: real time    0.4622
    MIXING:  cpu time    0.0677: real time    0.0678
    --------------------------------------------
      LOOP:  cpu time    2.6136: real time    2.6350

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.5016842E-06  (-0.8971668E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949653 magnetization 

 Broyden mixing:
  rms(total) = 0.17574E-05    rms(broyden)= 0.17574E-05
  rms(prec ) = 0.19282E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6407
  9.4889  7.6666  5.6544  4.3497  3.2931  2.7286  2.3532  2.3532  2.0658  1.4453
  0.7117  1.1907  1.0886  1.0138  1.0138  0.9014  0.9396  0.9576  0.9576

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66761752
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57145356
  PAW double counting   =       903.60812638     -905.68881838
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37908264
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149289 eV

  energy without entropy =      -19.99149289  energy(sigma->0) =      -19.99149289


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




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


    POTLOK:  cpu time    1.1007: real time    1.1066
    SETDIJ:  cpu time    0.0044: real time    0.0044
     EDDAV:  cpu time    1.3281: real time    1.3474
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4566: real time    0.4640
    MIXING:  cpu time    0.0683: real time    0.0687
    --------------------------------------------
      LOOP:  cpu time    2.9583: real time    2.9914

 eigenvalue-minimisations  :   102
 total energy-change (2. order) :-0.6833204E-07  ( 0.8661338E-10)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949653 magnetization 

 Broyden mixing:
  rms(total) = 0.17526E-05    rms(broyden)= 0.17526E-05
  rms(prec ) = 0.18258E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7093
  9.5802  8.0010  5.9673  4.7324  3.6198  2.9509  2.5096  2.3383  2.3383  2.0558
  1.4451  0.7117  1.1749  1.0358  0.9938  0.9938  0.9810  0.9011  0.9274  0.9274

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66766907
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57145417
  PAW double counting   =       903.60846739     -905.68915964
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37903152
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149296 eV

  energy without entropy =      -19.99149296  energy(sigma->0) =      -19.99149296


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




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


    POTLOK:  cpu time    1.0995: real time    1.1073
    SETDIJ:  cpu time    0.0010: real time    0.0010
     EDDAV:  cpu time    1.0101: real time    1.0176
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4579: real time    0.4617
    MIXING:  cpu time    0.0699: real time    0.0701
    --------------------------------------------
      LOOP:  cpu time    2.6386: real time    2.6578

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.6132734E-07  ( 0.1077272E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949653 magnetization 

 Broyden mixing:
  rms(total) = 0.58121E-06    rms(broyden)= 0.58121E-06
  rms(prec ) = 0.62572E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7079
  9.5683  8.1426  6.0925  4.8029  3.8703  3.0568  2.7060  2.4403  2.3741  2.0535
  1.6434  1.4456  0.7117  1.1618  0.9014  1.0079  1.0079  1.0128  0.9448  0.9448
  0.9762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66770877
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57145503
  PAW double counting   =       903.60965025     -905.69034195
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37899329
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149302 eV

  energy without entropy =      -19.99149302  energy(sigma->0) =      -19.99149302


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




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


    POTLOK:  cpu time    1.1050: real time    1.1118
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    1.1009: real time    1.1079
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4601: real time    0.4611
    MIXING:  cpu time    0.0723: real time    0.0725
    --------------------------------------------
      LOOP:  cpu time    2.7416: real time    2.7569

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.1780336E-07  ( 0.1061498E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949653 magnetization 

 Broyden mixing:
  rms(total) = 0.33921E-06    rms(broyden)= 0.33921E-06
  rms(prec ) = 0.35840E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7148
  9.6587  8.2356  6.3302  5.1413  4.0934  3.3294  2.8304  2.3661  2.3042  2.3042
  2.0411  1.4447  0.7117  1.1760  1.0340  1.0340  0.9900  0.9900  0.9016  0.9377
  0.9359  0.9359

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66771327
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57145473
  PAW double counting   =       903.60917594     -905.68986742
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37898873
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149304 eV

  energy without entropy =      -19.99149304  energy(sigma->0) =      -19.99149304


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




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


    POTLOK:  cpu time    1.1002: real time    1.1116
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    1.0426: real time    1.0484
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.1459: real time    2.1631

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.4347385E-08  ( 0.1064784E-09)
 number of electron      10.0000000 magnetization 
 augmentation part        0.2949653 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.11714056
  Ewald energy   TEWEN  =       546.25899701
  -Hartree energ DENC   =      -892.66770730
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57145433
  PAW double counting   =       903.60907994     -905.68977149
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.37899423
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99149305 eV

  energy without entropy =      -19.99149305  energy(sigma->0) =      -19.99149305


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




 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 -60.4092       2 -44.1490       3 -74.0622
 
 
 
 E-fermi :  -8.9039     XC(G=0):  -0.1527     alpha+bet : -0.0565


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1765      2.00000
      2     -14.2975      2.00000
      3     -10.2447      2.00000
      4      -9.2137      2.00000
      5      -9.2137      2.00000
      6      -0.5830      0.00000
      7      -0.5830      0.00000
      8      -0.3706      0.00000
      9       0.0735      0.00000
     10       0.1477      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1480      2.00000
      2     -14.6771      2.00000
      3      -9.5996      2.00000
      4      -9.1375      2.00000
      5      -9.1375      2.00000
      6      -1.1812      0.00000
      7      -1.1812      0.00000
      8       0.1143      0.00000
      9       0.5986      0.00000
     10       0.6834      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1189      2.00000
      2     -14.9907      2.00000
      3      -9.0573      2.00000
      4      -9.0573      2.00000
      5      -8.9884      2.00000
      6      -1.6528      0.00000
      7      -1.6528      0.00000
      8       1.1337      0.00000
      9       1.7286      0.00000
     10       2.1633      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
 10.360  13.780  -0.000  -0.005  -0.000   0.000   0.019   0.000
 13.780  18.329  -0.000  -0.006  -0.000   0.000   0.025   0.000
 -0.000  -0.000  -4.454   0.000   0.000   8.712  -0.000  -0.000
 -0.005  -0.006   0.000  -4.485  -0.000  -0.000   8.758   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
  0.019   0.025  -0.000   8.758   0.000   0.000 -19.249  -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
  8.586  -3.841   0.000  -1.195   0.000   0.000  -0.225   0.000
 -3.841   1.842   0.000   0.767  -0.000   0.000   0.137   0.000
  0.000   0.000   1.184   0.000   0.000   0.073   0.000   0.000
 -1.195   0.767   0.000   2.361   0.000   0.000   0.247   0.000
  0.000  -0.000   0.000   0.000   1.184   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.225   0.137   0.000   0.247   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    0.4593: real time    0.4607
    FORLOC:  cpu time    0.0666: real time    0.0668
    FORNL :  cpu time    0.0226: real time    0.0227
    STRESS:  cpu time    0.4802: real time    0.4939
    FORCOR:  cpu time    1.1761: real time    1.1851
    FORHAR:  cpu time    0.3145: real time    0.3156
    MIXING:  cpu time    0.0721: real time    0.0723
    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)   -0.04743

 E6    (eV) :    -0.0339
 E8    (eV) :    -0.0135
 % E8        : 28.44
    FORVDW:  cpu time    0.0134: real time    0.0157

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.11714     0.11714     0.11714
  Ewald    -170.49074  -170.49074   887.24047     0.00000    -0.00000    -0.00000
  Hartree    33.66868    33.66868   825.33037     0.00000    -0.00000    -0.00000
  E(xc)     -39.12822   -39.12822   -37.58577     0.00000     0.00000    -0.00000
  Local      14.37773    14.37773 -1800.46824    -0.00000    -0.00000     0.00000
  n-local   -13.88765   -13.88765   -19.29750     0.00000     0.00000    -0.00000
  augment     0.58336     0.58336     0.53051     0.00000    -0.00000    -0.00000
  Kinetic   174.73536   174.73537   144.20105    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06713     0.00000    -0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02435    -0.02435     0.00090     0.00000     0.00000     0.00000
  in kB      -0.01027    -0.01027     0.00038     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 :     3800.74
      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  4.223040622     0.000000000  0.000000000  0.236796207

  length of vectors
    30.000000000 30.000000000  4.223040622     0.033333333  0.033333333  0.236796207


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.451E-15 0.106E-12 -.140E+03   0.588E-22 0.588E-22 0.146E+03   -.323E-26 0.000E+00 -.670E+01   -.350E-14 -.979E-15 0.276E-05
   0.267E-15 -.728E-14 -.328E+02   -.522E-21 -.522E-21 0.388E+02   0.133E-27 -.757E-28 -.595E+01   -.153E-14 -.301E-15 -.867E-07
   0.118E-14 -.365E-13 0.148E+03   0.146E-20 0.146E-20 -.185E+03   0.404E-27 -.202E-26 0.373E+02   0.341E-14 -.676E-14 -.262E-05
 -----------------------------------------------------------------------------------------------
   0.995E-15 0.622E-13 -.247E+02   0.997E-21 0.997E-21 0.000E+00   -.269E-26 -.210E-26 0.247E+02   -.162E-14 -.803E-14 0.582E-07
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      4.22100         0.000000     -0.000000      0.000216
      0.00000      0.00000      1.09368         0.000000     -0.000000     -0.000424
      0.00000      0.00000      3.06146        -0.000000      0.000000      0.000208
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000172


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03892164 eV

  energy  without entropy=      -20.03892164  energy(sigma->0) =      -20.03892164
  enthalpy is  TOTEN    =       -20.03654940 eV   P V=        0.00237223



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


    POTLOK:  cpu time    1.1108: real time    1.1177


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


     LOOP+:  cpu time   73.1717: real time   73.9109
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   234892. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      15329. kBytes
   fftplans  :      65593. kBytes
   grid      :     118070. kBytes
   one-center:          3. kBytes
   wavefun   :       5897. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       77.535
                            User time (sec):       72.765
                          System time (sec):        4.770
                         Elapsed time (sec):       78.333
  
                   Maximum memory used (kb):      410780.
                   Average memory used (kb):           0.
  
                          Minor page faults:       184254
                          Major page faults:            0
                 Voluntary context switches:          936
