 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:25:40
 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       =    24.0000000000
 C/A-ratio  =     0.1768934325
  
  Lattice vectors:
  
 A1 = (  24.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  24.0000000000,   0.0000000000)
 A3 = (   0.0000000000,   0.0000000000,   4.2454423810)


Analysis of symmetry for initial positions (statically):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The static configuration has the point symmetry C_4v.


Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
 Subroutine PRICEL returns:
 Original cell was already a primitive cell.
 

 Routine SETGRP: Setting up the symmetry group for a 
 simple tetragonal supercell.


 Subroutine GETGRP returns: Found  8 space group operations
 (whereof  8 operations were pure point group operations)
 out of a pool of 16 trial point group operations.


The dynamic configuration has the point symmetry C_4v.


 Subroutine INISYM returns: Found  8 space group operations
 (whereof  8 operations are pure point group operations),
 and found     1 'primitive' translations

 
 

Automatic generation of k-mesh.
 generate k-points for:    1    1    4
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    2     1.000000    90.000000     0.000000     0.000000    -1.000000     0.000000     0.000000     0.000000
    3     1.000000   180.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    4     1.000000    90.000000     0.000000     0.000000     1.000000     0.000000     0.000000     0.000000
    5    -1.000000   180.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000
    6    -1.000000   180.000000     0.707107     0.707107     0.000000     0.000000     0.000000     0.000000
    7    -1.000000   180.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
    8    -1.000000   180.000000     0.707107    -0.707107     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      3 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.250000      2.000000
  0.000000  0.000000  0.500000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
  0.000000  0.000000  0.058887      2.000000
  0.000000  0.000000  0.117773      1.000000
 


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




 Dimension of arrays:
   k-points           NKPTS =      3   k-points in BZ     NKDIM =      3   number of bands    NBANDS=     10
   number of dos      NEDOS =    301   number of ions     NIONS =      3
   non local maximal  LDIM  =      4   non local SUM 2l+1 LMDIM =      8
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  10298
   dimension x,y,z NGX =   224 NGY =  224 NGZ =   40
   dimension x,y,z NGXF=   448 NGYF=  448 NGZF=   80
   support grid    NGXF=   448 NGYF=  448 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.52, 15.52, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  31.03, 31.03, 31.33 a.u.

 SYSTEM =  local optimisation                      
 POSCAR =  c1 h1 n1                                

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      0    job   : 0-new  1-cont  2-samecut
   ICHARG =      2    charge: 1-file 2-atom 10-const
   ISPIN  =      1    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  800.0 eV  58.80 Ry    7.67 a.u.  55.35 55.35  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=  -0.132E-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.               =     815.12      5500.73
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.261794  0.494719  0.932490  0.068536
  Thomas-Fermi vector in A             =   1.091023
 
 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 :     2445.37
      direct lattice vectors                 reciprocal lattice vectors
    24.000000000  0.000000000  0.000000000     0.041666667  0.000000000  0.000000000
     0.000000000 24.000000000  0.000000000     0.000000000  0.041666667  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    24.000000000 24.000000000  4.245442381     0.041666667  0.041666667  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:  125651
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  125660
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  125772

 maximum and minimum number of plane-waves per node :     15898    15483

 maximum number of plane-waves:    125772
 maximum index in each direction: 
   IXMAX=   55   IYMAX=   55   IZMAX=    9
   IXMIN=  -55   IYMIN=  -55   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   161137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9828. kBytes
   fftplans  :      41960. kBytes
   grid      :      75565. kBytes
   one-center:          3. kBytes
   wavefun   :       3781. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX =111   NGY =111   NGZ = 19
  (NGX  =448   NGY  =448   NGZ  = 80)
  gives a total of 234099 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=   0.132
 Maximum number of real-space cells 2x 2x 8
 Maximum number of reciprocal cells 5x 5x 1

    FEWALD:  cpu time    0.0015: real time    0.0015


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


    POTLOK:  cpu time    0.6904: real time    0.7033
    SETDIJ:  cpu time    0.0071: real time    0.0072
     EDDAV:  cpu time    0.5212: real time    0.5237
       DOS:  cpu time    0.0008: real time    0.0008
    --------------------------------------------
      LOOP:  cpu time    1.2195: real time    1.2351

 eigenvalue-minimisations  :    60
 total energy-change (2. order) : 0.9408408E+02  (-0.2035314E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -778.10103968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695886
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00282095
  eigenvalues    EBANDS =       -51.57557559
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        94.08408060 eV

  energy without entropy =       94.08690155  energy(sigma->0) =       94.08549108


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




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


     EDDAV:  cpu time    0.6817: real time    0.6840
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.6820: real time    0.6844

 eigenvalue-minimisations  :    84
 total energy-change (2. order) :-0.6850745E+02  (-0.5934715E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -778.10103968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695886
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.08584659
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        25.57663055 eV

  energy without entropy =       25.57663055  energy(sigma->0) =       25.57663055


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




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


     EDDAV:  cpu time    0.5733: real time    0.5759
       DOS:  cpu time    0.0002: real time    0.0002
    --------------------------------------------
      LOOP:  cpu time    0.5735: real time    0.5761

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.4287009E+02  (-0.4277832E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -778.10103968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695886
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -162.95594077
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -17.29346362 eV

  energy without entropy =      -17.29346362  energy(sigma->0) =      -17.29346362


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




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


     EDDAV:  cpu time    0.7612: real time    0.7636
       DOS:  cpu time    0.0003: real time    0.0003
    --------------------------------------------
      LOOP:  cpu time    0.7615: real time    0.7639

 eigenvalue-minimisations  :   110
 total energy-change (2. order) :-0.4689268E+01  (-0.4688822E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -778.10103968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695886
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.64520899
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.98273185 eV

  energy without entropy =      -21.98273185  energy(sigma->0) =      -21.98273185


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




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


     EDDAV:  cpu time    0.6928: real time    0.6950
       DOS:  cpu time    0.0003: real time    0.0003
    CHARGE:  cpu time    0.2957: real time    0.2966
    MIXING:  cpu time    0.0271: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    1.0160: real time    1.0192

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.2097491E-01  (-0.2097346E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540550 magnetization 

 Broyden mixing:
  rms(total) = 0.84956E+00    rms(broyden)= 0.84955E+00
  rms(prec ) = 0.89235E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -778.10103968
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695886
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.66618390
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00370676 eV

  energy without entropy =      -22.00370676  energy(sigma->0) =      -22.00370676


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




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


    POTLOK:  cpu time    0.6629: real time    0.6654
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.6587: real time    0.6604
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2915: real time    0.2922
    MIXING:  cpu time    0.0274: real time    0.0276
    --------------------------------------------
      LOOP:  cpu time    1.6462: real time    1.6513

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.1622885E+01  (-0.5173866E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3018109 magnetization 

 Broyden mixing:
  rms(total) = 0.46652E+00    rms(broyden)= 0.46652E+00
  rms(prec ) = 0.48267E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2582
  1.2582

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -796.94061669
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70082946
  PAW double counting   =       504.77625805     -506.75425060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.04886764
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38082177 eV

  energy without entropy =      -20.38082177  energy(sigma->0) =      -20.38082177


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




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


    POTLOK:  cpu time    0.6672: real time    0.6696
    SETDIJ:  cpu time    0.0073: real time    0.0074
     EDDAV:  cpu time    0.8100: real time    0.8121
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2914: real time    0.2921
    MIXING:  cpu time    0.0274: real time    0.0274
    --------------------------------------------
      LOOP:  cpu time    1.8035: real time    1.8088

 eigenvalue-minimisations  :   106
 total energy-change (2. order) : 0.3165555E+00  (-0.1528291E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3081624 magnetization 

 Broyden mixing:
  rms(total) = 0.23620E+00    rms(broyden)= 0.23620E+00
  rms(prec ) = 0.24416E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3883
  0.7673  2.0093

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -805.10306720
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15943607
  PAW double counting   =       688.15980904     -690.21825929
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -139.94801055
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06426628 eV

  energy without entropy =      -20.06426628  energy(sigma->0) =      -20.06426628


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




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


    POTLOK:  cpu time    0.6685: real time    0.6708
    SETDIJ:  cpu time    0.0015: real time    0.0015
     EDDAV:  cpu time    0.7708: real time    0.7727
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2908: real time    0.2916
    MIXING:  cpu time    0.0272: real time    0.0273
    --------------------------------------------
      LOOP:  cpu time    1.7590: real time    1.7640

 eigenvalue-minimisations  :   100
 total energy-change (2. order) : 0.6891774E-01  (-0.4168182E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2933083 magnetization 

 Broyden mixing:
  rms(total) = 0.84192E-01    rms(broyden)= 0.84192E-01
  rms(prec ) = 0.86791E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5047
  2.1582  1.6551  0.7009

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -811.28785862
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51920234
  PAW double counting   =       846.67813694     -848.78307928
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.00757557
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99534854 eV

  energy without entropy =      -19.99534854  energy(sigma->0) =      -19.99534854


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




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


    POTLOK:  cpu time    0.6714: real time    0.6737
    SETDIJ:  cpu time    0.0050: real time    0.0050
     EDDAV:  cpu time    0.6216: real time    0.6233
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2913: real time    0.2920
    MIXING:  cpu time    0.0277: real time    0.0278
    --------------------------------------------
      LOOP:  cpu time    1.6172: real time    1.6220

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7204319E-02  (-0.2978422E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952452 magnetization 

 Broyden mixing:
  rms(total) = 0.14857E-01    rms(broyden)= 0.14857E-01
  rms(prec ) = 0.17447E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4137
  2.3302  1.6005  1.0106  0.7137

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -811.43566019
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51566708
  PAW double counting   =       901.28099071     -903.36421417
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.87075330
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98814422 eV

  energy without entropy =      -19.98814422  energy(sigma->0) =      -19.98814422


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




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


    POTLOK:  cpu time    0.6699: real time    0.6720
    SETDIJ:  cpu time    0.0049: real time    0.0049
     EDDAV:  cpu time    0.6719: real time    0.6738
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2913: real time    0.2920
    MIXING:  cpu time    0.0280: real time    0.0280
    --------------------------------------------
      LOOP:  cpu time    1.6662: real time    1.6710

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.4909709E-03  (-0.1163537E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954631 magnetization 

 Broyden mixing:
  rms(total) = 0.78609E-02    rms(broyden)= 0.78609E-02
  rms(prec ) = 0.10503E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5073
  2.2760  2.0633  1.6425  0.7102  0.8446

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -812.05338279
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53846698
  PAW double counting   =       908.94240782     -911.02570470
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.27526622
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98765325 eV

  energy without entropy =      -19.98765325  energy(sigma->0) =      -19.98765325


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




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


    POTLOK:  cpu time    0.6693: real time    0.6714
    SETDIJ:  cpu time    0.0101: real time    0.0101
     EDDAV:  cpu time    0.5385: real time    0.5398
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2900: real time    0.2907
    MIXING:  cpu time    0.0289: real time    0.0290
    --------------------------------------------
      LOOP:  cpu time    1.5369: real time    1.5412

 eigenvalue-minimisations  :    64
 total energy-change (2. order) :-0.3085628E-03  (-0.5897212E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952907 magnetization 

 Broyden mixing:
  rms(total) = 0.37648E-02    rms(broyden)= 0.37648E-02
  rms(prec ) = 0.59033E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5793
  2.8618  2.3856  0.7097  1.4174  0.9669  1.1347

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -812.82894125
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55927394
  PAW double counting   =       907.25354086     -909.33642405
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.52123697
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98796182 eV

  energy without entropy =      -19.98796182  energy(sigma->0) =      -19.98796182


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




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


    POTLOK:  cpu time    0.6748: real time    0.6773
    SETDIJ:  cpu time    0.0087: real time    0.0088
     EDDAV:  cpu time    0.6062: real time    0.6078
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2938: real time    0.2945
    MIXING:  cpu time    0.0301: real time    0.0302
    --------------------------------------------
      LOOP:  cpu time    1.6137: real time    1.6186

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.3993085E-03  (-0.1376886E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953153 magnetization 

 Broyden mixing:
  rms(total) = 0.22366E-02    rms(broyden)= 0.22366E-02
  rms(prec ) = 0.38252E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8066
  3.7306  2.3881  2.3881  1.5052  0.7103  1.0208  0.9033

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -813.25427897
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56585255
  PAW double counting   =       906.39144254     -908.47257229
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.10463060
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98836112 eV

  energy without entropy =      -19.98836112  energy(sigma->0) =      -19.98836112


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




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


    POTLOK:  cpu time    0.6742: real time    0.6768
    SETDIJ:  cpu time    0.1433: real time    0.1437
     EDDAV:  cpu time    0.6724: real time    0.6742
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2902: real time    0.2910
    MIXING:  cpu time    0.0299: real time    0.0300
    --------------------------------------------
      LOOP:  cpu time    1.8101: real time    1.8159

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.6986797E-03  (-0.3061747E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951679 magnetization 

 Broyden mixing:
  rms(total) = 0.12941E-02    rms(broyden)= 0.12941E-02
  rms(prec ) = 0.19230E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8058
  4.3488  2.5394  2.1072  1.5443  0.7106  0.8739  1.1611  1.1611

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -813.88261662
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57697209
  PAW double counting   =       905.12696001     -907.20812566
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.48807527
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98905980 eV

  energy without entropy =      -19.98905980  energy(sigma->0) =      -19.98905980


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




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


    POTLOK:  cpu time    0.6763: real time    0.6788
    SETDIJ:  cpu time    0.0043: real time    0.0043
     EDDAV:  cpu time    0.6593: real time    0.6612
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2900: real time    0.2908
    MIXING:  cpu time    0.0302: real time    0.0303
    --------------------------------------------
      LOOP:  cpu time    1.6603: real time    1.6655

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.6673514E-03  (-0.2843487E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951731 magnetization 

 Broyden mixing:
  rms(total) = 0.89475E-03    rms(broyden)= 0.89475E-03
  rms(prec ) = 0.13071E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1013
  6.1576  3.0035  2.3670  2.2388  1.4975  0.7105  0.8975  1.0196  1.0196

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.01693843
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57716980
  PAW double counting   =       904.69931916     -906.78047367
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.35462966
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98972716 eV

  energy without entropy =      -19.98972716  energy(sigma->0) =      -19.98972716


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




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


    POTLOK:  cpu time    0.6707: real time    0.6730
    SETDIJ:  cpu time    0.0094: real time    0.0095
     EDDAV:  cpu time    0.5886: real time    0.5906
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2916: real time    0.2923
    MIXING:  cpu time    0.0306: real time    0.0307
    --------------------------------------------
      LOOP:  cpu time    1.5910: real time    1.5962

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.8816493E-03  (-0.7414414E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951558 magnetization 

 Broyden mixing:
  rms(total) = 0.41816E-03    rms(broyden)= 0.41816E-03
  rms(prec ) = 0.62100E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2269
  6.9842  3.3971  2.5662  2.0859  2.0859  1.4941  0.7105  1.0650  0.9757  0.9040

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.14918251
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57706071
  PAW double counting   =       905.34316462     -907.42441522
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.22306206
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99060880 eV

  energy without entropy =      -19.99060880  energy(sigma->0) =      -19.99060880


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




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


    POTLOK:  cpu time    0.6708: real time    0.6730
    SETDIJ:  cpu time    0.0080: real time    0.0081
     EDDAV:  cpu time    0.6578: real time    0.6596
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2902: real time    0.2913
    MIXING:  cpu time    0.0311: real time    0.0312
    --------------------------------------------
      LOOP:  cpu time    1.6581: real time    1.6633

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.4645226E-03  (-0.4359634E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951415 magnetization 

 Broyden mixing:
  rms(total) = 0.36188E-03    rms(broyden)= 0.36187E-03
  rms(prec ) = 0.42128E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3978
  8.1400  4.6137  2.7985  2.4045  2.1843  1.4649  0.7105  0.8966  1.0733  1.0733
  1.0163

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.15576724
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57558486
  PAW double counting   =       905.47680287     -907.55785126
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.21566822
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99107333 eV

  energy without entropy =      -19.99107333  energy(sigma->0) =      -19.99107333


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




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


    POTLOK:  cpu time    0.6717: real time    0.6743
    SETDIJ:  cpu time    0.0095: real time    0.0095
     EDDAV:  cpu time    0.6894: real time    0.6913
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2897: real time    0.2905
    MIXING:  cpu time    0.0318: real time    0.0319
    --------------------------------------------
      LOOP:  cpu time    1.6922: real time    1.6977

 eigenvalue-minimisations  :    90
 total energy-change (2. order) :-0.1378656E-03  (-0.8460915E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951477 magnetization 

 Broyden mixing:
  rms(total) = 0.12940E-03    rms(broyden)= 0.12940E-03
  rms(prec ) = 0.16163E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4103
  8.3079  4.8042  2.6979  2.6979  2.2694  1.9038  0.7105  1.3232  1.3232  0.8980
  0.9938  0.9938

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.16605366
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57531285
  PAW double counting   =       905.26775984     -907.34883167
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.20522421
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99121119 eV

  energy without entropy =      -19.99121119  energy(sigma->0) =      -19.99121119


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




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


    POTLOK:  cpu time    0.6766: real time    0.6792
    SETDIJ:  cpu time    0.0064: real time    0.0064
     EDDAV:  cpu time    0.6543: real time    0.6561
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2894: real time    0.2901
    MIXING:  cpu time    0.0324: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time    1.6591: real time    1.6643

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.5728449E-04  (-0.9746548E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951448 magnetization 

 Broyden mixing:
  rms(total) = 0.79894E-04    rms(broyden)= 0.79894E-04
  rms(prec ) = 0.92947E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4985
  9.0062  5.6241  3.5656  2.5943  2.4110  2.1871  1.4621  0.7105  1.0708  1.0708
  0.9916  0.9011  0.8852

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.16740775
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57513992
  PAW double counting   =       905.21773332     -907.29883174
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.20372788
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99126848 eV

  energy without entropy =      -19.99126848  energy(sigma->0) =      -19.99126848


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




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


    POTLOK:  cpu time    0.6770: real time    0.6799
    SETDIJ:  cpu time    0.0072: real time    0.0073
     EDDAV:  cpu time    0.6227: real time    0.6245
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2897: real time    0.2906
    MIXING:  cpu time    0.0332: real time    0.0333
    --------------------------------------------
      LOOP:  cpu time    1.6300: real time    1.6357

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.1577020E-04  (-0.3738581E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951440 magnetization 

 Broyden mixing:
  rms(total) = 0.48902E-04    rms(broyden)= 0.48901E-04
  rms(prec ) = 0.53663E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5739
  9.2532  5.9137  4.0032  3.0073  2.3522  2.1790  2.1201  1.4503  0.7105  1.1532
  0.8957  0.9799  0.9799  1.0358

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17209511
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527119
  PAW double counting   =       905.22346150     -907.30458345
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19916402
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128425 eV

  energy without entropy =      -19.99128425  energy(sigma->0) =      -19.99128425


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




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


    POTLOK:  cpu time    0.6813: real time    0.6837
    SETDIJ:  cpu time    0.0104: real time    0.0104
     EDDAV:  cpu time    0.6915: real time    0.6937
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2932: real time    0.2939
    MIXING:  cpu time    0.0341: real time    0.0342
    --------------------------------------------
      LOOP:  cpu time    1.7106: real time    1.7161

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.8045702E-05  (-0.6646369E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951431 magnetization 

 Broyden mixing:
  rms(total) = 0.14468E-04    rms(broyden)= 0.14468E-04
  rms(prec ) = 0.16647E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5410
  9.5378  6.0686  4.2820  2.9679  2.5542  2.4547  2.1473  1.4609  0.7105  1.0867
  1.0867  0.8953  0.9740  0.9440  0.9440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17384723
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57530355
  PAW double counting   =       905.24787971     -907.32898940
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19746457
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129229 eV

  energy without entropy =      -19.99129229  energy(sigma->0) =      -19.99129229


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




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


    POTLOK:  cpu time    0.6768: real time    0.6793
    SETDIJ:  cpu time    0.0074: real time    0.0074
     EDDAV:  cpu time    0.7578: real time    0.7602
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2906: real time    0.2913
    MIXING:  cpu time    0.0329: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time    1.7657: real time    1.7714

 eigenvalue-minimisations  :   102
 total energy-change (2. order) :-0.9871739E-06  (-0.4376073E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951434 magnetization 

 Broyden mixing:
  rms(total) = 0.10662E-04    rms(broyden)= 0.10662E-04
  rms(prec ) = 0.11814E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6063
  9.5189  6.3926  4.7114  3.4466  2.7099  2.3437  2.3437  2.0787  1.4603  0.7105
  1.1244  1.0580  0.8949  0.9787  0.9787  0.9494

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17356589
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528626
  PAW double counting   =       905.25003720     -907.33113539
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19774112
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129328 eV

  energy without entropy =      -19.99129328  energy(sigma->0) =      -19.99129328


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




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


    POTLOK:  cpu time    0.6855: real time    0.6878
    SETDIJ:  cpu time    0.0030: real time    0.0030
     EDDAV:  cpu time    0.5406: real time    0.5421
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.2914: real time    0.2924
    MIXING:  cpu time    0.0329: real time    0.0330
    --------------------------------------------
      LOOP:  cpu time    1.5535: real time    1.5585

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.8875928E-06  (-0.3781064E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951433 magnetization 

 Broyden mixing:
  rms(total) = 0.39401E-05    rms(broyden)= 0.39400E-05
  rms(prec ) = 0.44919E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5365
  9.5794  6.4424  4.7797  3.5448  2.7028  2.4335  2.4335  2.1127  1.4573  0.7105
  1.1437  1.0565  0.9979  0.9979  0.8955  0.9168  0.9168

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17379413
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528886
  PAW double counting   =       905.24599071     -907.32709194
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19751332
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129417 eV

  energy without entropy =      -19.99129417  energy(sigma->0) =      -19.99129417


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




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


    POTLOK:  cpu time    0.6851: real time    0.6874
    SETDIJ:  cpu time    0.0048: real time    0.0049
     EDDAV:  cpu time    0.6391: real time    0.6408
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2911: real time    0.2920
    MIXING:  cpu time    0.0326: real time    0.0327
    --------------------------------------------
      LOOP:  cpu time    1.6528: real time    1.6579

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.1437588E-06  (-0.5104361E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951434 magnetization 

 Broyden mixing:
  rms(total) = 0.13845E-05    rms(broyden)= 0.13845E-05
  rms(prec ) = 0.20373E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5804
  9.5834  6.5630  5.0550  3.8577  2.9380  2.4853  2.3697  2.3697  2.1125  1.4583
  0.7105  1.1399  1.0241  1.0241  0.8966  0.9623  0.9482  0.9482

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17367745
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528195
  PAW double counting   =       905.24461867     -907.32572006
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19762307
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129431 eV

  energy without entropy =      -19.99129431  energy(sigma->0) =      -19.99129431


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




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


    POTLOK:  cpu time    0.6949: real time    0.6976
    SETDIJ:  cpu time    0.0027: real time    0.0027
     EDDAV:  cpu time    0.6041: real time    0.6058
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2914: real time    0.2921
    MIXING:  cpu time    0.0341: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time    1.6272: real time    1.6325

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.1562639E-06  ( 0.5096368E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951434 magnetization 

 Broyden mixing:
  rms(total) = 0.86600E-06    rms(broyden)= 0.86600E-06
  rms(prec ) = 0.11355E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5610
  9.6013  6.6547  5.3175  4.1702  3.2466  2.6477  2.3651  2.3651  2.0806  1.4568
  0.7105  1.1772  1.0759  0.8956  0.9477  0.9965  0.9965  0.9771  0.9771

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17373820
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528258
  PAW double counting   =       905.24429571     -907.32539741
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19756280
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129447 eV

  energy without entropy =      -19.99129447  energy(sigma->0) =      -19.99129447


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




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


    POTLOK:  cpu time    0.6948: real time    0.6973
    SETDIJ:  cpu time    0.0066: real time    0.0066
     EDDAV:  cpu time    0.6225: real time    0.6244
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2918: real time    0.2926
    MIXING:  cpu time    0.0363: real time    0.0364
    --------------------------------------------
      LOOP:  cpu time    1.6522: real time    1.6575

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.2882354E-07  ( 0.2855494E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951434 magnetization 

 Broyden mixing:
  rms(total) = 0.93952E-06    rms(broyden)= 0.93952E-06
  rms(prec ) = 0.10562E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6323
  9.6024  6.8715  5.7675  4.5975  3.5590  2.9266  2.4251  2.3253  2.3253  2.0855
  1.4570  0.7105  1.1551  0.8958  1.0300  1.0300  1.0066  1.0066  0.9339  0.9339

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17377450
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528340
  PAW double counting   =       905.24444150     -907.32554378
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19752677
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129450 eV

  energy without entropy =      -19.99129450  energy(sigma->0) =      -19.99129450


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




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


    POTLOK:  cpu time    0.6940: real time    0.6964
    SETDIJ:  cpu time    0.0095: real time    0.0095
     EDDAV:  cpu time    0.5880: real time    0.5900
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.2921: real time    0.2929
    MIXING:  cpu time    0.0375: real time    0.0377
    --------------------------------------------
      LOOP:  cpu time    1.6213: real time    1.6265

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.2933876E-07  ( 0.2223377E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951434 magnetization 

 Broyden mixing:
  rms(total) = 0.34209E-06    rms(broyden)= 0.34209E-06
  rms(prec ) = 0.41291E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6242
  9.5994  7.0250  5.9603  4.7401  3.6773  3.0150  2.6233  2.3973  2.3973  2.0762
  1.4634  1.4146  0.7105  1.1368  1.0580  1.0580  0.8961  0.9429  0.9429  0.9869
  0.9869

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17379965
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528348
  PAW double counting   =       905.24508485     -907.32618664
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19750222
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129453 eV

  energy without entropy =      -19.99129453  energy(sigma->0) =      -19.99129453


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




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


    POTLOK:  cpu time    0.6917: real time    0.6975
    SETDIJ:  cpu time    0.0078: real time    0.0078
     EDDAV:  cpu time    0.6181: real time    0.6200
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.3177: real time    1.3254

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.8304028E-08  ( 0.2695177E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951434 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.18206633
  Ewald energy   TEWEN  =       467.51545118
  -Hartree energ DENC   =      -814.17380949
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528360
  PAW double counting   =       905.24486194     -907.32596369
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.19749254
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129453 eV

  energy without entropy =      -19.99129453  energy(sigma->0) =      -19.99129453


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




 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 -60.3896       2 -44.1948       3 -74.0364
 
 
 
 E-fermi :  -8.8825     XC(G=0):  -0.2343     alpha+bet : -0.0878


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1493      2.00000
      2     -14.3386      2.00000
      3     -10.1786      2.00000
      4      -9.1850      2.00000
      5      -9.1850      2.00000
      6      -0.5755      0.00000
      7      -0.5755      0.00000
      8      -0.3449      0.00000
      9       0.1353      0.00000
     10       0.2149      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1223      2.00000
      2     -14.6918      2.00000
      3      -9.5699      2.00000
      4      -9.1121      2.00000
      5      -9.1121      2.00000
      6      -1.1577      0.00000
      7      -1.1577      0.00000
      8       0.1338      0.00000
      9       0.6524      0.00000
     10       0.7524      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.0949      2.00000
      2     -14.9874      2.00000
      3      -9.0355      2.00000
      4      -9.0355      2.00000
      5      -8.9889      2.00000
      6      -1.6169      0.00000
      7      -1.6169      0.00000
      8       1.1423      0.00000
      9       1.7250      0.00000
     10       2.1802      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
 10.359  13.779  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.779  18.327  -0.000  -0.006   0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.453  -0.000  -0.000   8.709   0.000   0.000
 -0.004  -0.006  -0.000  -4.484   0.000   0.000   8.756  -0.000
  0.000   0.000  -0.000   0.000  -4.453   0.000  -0.000   8.709
  0.000   0.000   8.709   0.000   0.000 -19.177  -0.000  -0.000
  0.018   0.024   0.000   8.756  -0.000  -0.000 -19.245   0.000
 -0.000  -0.000   0.000  -0.000   8.709  -0.000   0.000 -19.177
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.857   0.000  -1.183   0.000   0.000  -0.223   0.000
 -3.857   1.849   0.000   0.759   0.000   0.000   0.136   0.000
  0.000   0.000   1.187   0.000   0.000   0.073   0.000   0.000
 -1.183   0.759   0.000   2.366   0.000   0.000   0.248   0.000
  0.000   0.000   0.000   0.000   1.187   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.223   0.136   0.000   0.248   0.000   0.000   0.030   0.000
  0.000   0.000   0.000   0.000   0.073   0.000   0.000   0.005


------------------------ aborting loop because EDIFF is reached ----------------------------------------


    CHARGE:  cpu time    0.2919: real time    0.2926
    FORLOC:  cpu time    0.0409: real time    0.0410
    FORNL :  cpu time    0.0109: real time    0.0112
    STRESS:  cpu time    0.2807: real time    0.2815
    FORCOR:  cpu time    0.7312: real time    0.7331
    FORHAR:  cpu time    0.1996: real time    0.2002
    MIXING:  cpu time    0.0431: real time    0.0433
    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        : 28.41
    FORVDW:  cpu time    0.0135: real time    0.0150

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.18207     0.18207     0.18207
  Ewald    -169.59111  -169.59111   806.69769    -0.00000     0.00000     0.00000
  Hartree    34.28218    34.28218   745.60945     0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281    -0.00000     0.00000     0.00000
  Local      12.77825    12.77825 -1640.14754    -0.00000     0.00000     0.00000
  n-local   -13.92027   -13.92027   -19.33306    -0.00000     0.00000    -0.00000
  augment     0.58138     0.58138     0.52833     0.00000    -0.00000    -0.00000
  Kinetic   174.79607   174.79607   144.25804     0.00000    -0.00000     0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00002    -0.00002    -0.06693     0.00000    -0.00000    -0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02440    -0.02440     0.12524     0.00000     0.00000     0.00000
  in kB      -0.01598    -0.01598     0.08206     0.00000     0.00000     0.00000
  external pressure =        0.02 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      800.00
  volume of cell :     2445.37
      direct lattice vectors                 reciprocal lattice vectors
    24.000000000  0.000000000  0.000000000     0.041666667  0.000000000  0.000000000
     0.000000000 24.000000000  0.000000000     0.000000000  0.041666667  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    24.000000000 24.000000000  4.245442381     0.041666667  0.041666667  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   -.652E-15 -.372E-12 -.140E+03   -.394E-19 -.394E-19 0.146E+03   -.323E-26 -.343E-26 -.661E+01   -.246E-13 0.358E-13 -.234E-05
   0.395E-15 -.129E-13 -.339E+02   -.132E-19 -.132E-19 0.401E+02   0.101E-27 0.000E+00 -.607E+01   -.610E-14 0.734E-14 -.991E-07
   0.103E-14 0.692E-14 0.149E+03   0.575E-19 0.575E-19 -.186E+03   0.969E-26 0.000E+00 0.375E+02   -.388E-13 0.536E-13 0.227E-05
 -----------------------------------------------------------------------------------------------
   0.773E-15 -.378E-12 -.248E+02   0.487E-20 0.487E-20 0.284E-13   0.656E-26 -.343E-26 0.248E+02   -.695E-13 0.968E-13 -.175E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000         0.000000     -0.000000     -0.164930
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.174949
      0.00000      0.00000      3.08591        -0.000000      0.000000     -0.010019
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000     -0.000000     -0.000175


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03831811 eV

  energy  without entropy=      -20.03831811  energy(sigma->0) =      -20.03831811
  enthalpy is  TOTEN    =       -20.03679183 eV   P V=        0.00152628



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


    POTLOK:  cpu time    0.6993: real time    0.7014


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


     LOOP+:  cpu time   42.8132: real time   42.9716
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   161137. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :       9828. kBytes
   fftplans  :      41960. kBytes
   grid      :      75565. kBytes
   one-center:          3. kBytes
   wavefun   :       3781. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       45.696
                            User time (sec):       42.450
                          System time (sec):        3.246
                         Elapsed time (sec):       45.999
  
                   Maximum memory used (kb):      275556.
                   Average memory used (kb):           0.
  
                          Minor page faults:       188324
                          Major page faults:            0
                 Voluntary context switches:         2002
