 vasp.5.4.4.18Apr17-6-g9f103f2a35 (build Aug 01 2018 12:10:22) complex          
  
 executed on        TETRALITH-B01 date 2021.09.25  13:26:41
 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       =    28.0000000000
 C/A-ratio  =     0.1516229422
  
  Lattice vectors:
  
 A1 = (  28.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  28.0000000000,   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=  10979
   dimension x,y,z NGX =   270 NGY =  270 NGZ =   40
   dimension x,y,z NGXF=   540 NGYF=  540 NGZF=   80
   support grid    NGXF=   540 NGYF=  540 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  16.03, 16.03, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  32.06, 32.06, 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.  64.57 64.57  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=  -0.179E-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.               =    1109.48      7487.11
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.236226  0.446403  0.759245  0.055803
  Thomas-Fermi vector in A             =   1.036378
 
 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 :     3328.43
      direct lattice vectors                 reciprocal lattice vectors
    28.000000000  0.000000000  0.000000000     0.035714286  0.000000000  0.000000000
     0.000000000 28.000000000  0.000000000     0.000000000  0.035714286  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    28.000000000 28.000000000  4.245442381     0.035714286  0.035714286  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:  171063
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  170948
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  171268

 maximum and minimum number of plane-waves per node :     21503    21164

 maximum number of plane-waves:    171268
 maximum index in each direction: 
   IXMAX=   64   IYMAX=   64   IZMAX=    9
   IXMIN=  -64   IYMIN=  -64   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   220449. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13393. kBytes
   fftplans  :      61300. kBytes
   grid      :     110600. kBytes
   one-center:          3. kBytes
   wavefun   :       5153. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX =129   NGY =129   NGZ = 19
  (NGX  =540   NGY  =540   NGZ  = 80)
  gives a total of 316179 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          704 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.119
 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    1.1257: real time    1.1409
    SETDIJ:  cpu time    0.0062: real time    0.0063
     EDDAV:  cpu time    0.9959: real time    1.0001
       DOS:  cpu time    0.0004: real time    0.0005
    --------------------------------------------
      LOOP:  cpu time    2.1282: real time    2.1478

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.8049064E+02  (-0.2053104E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -830.10030881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695725
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00282095
  eigenvalues    EBANDS =       -65.40661345
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        80.49064335 eV

  energy without entropy =       80.49346430  energy(sigma->0) =       80.49205383


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




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


     EDDAV:  cpu time    1.0852: real time    1.0888
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.0853: real time    1.0889

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.5523622E+02  (-0.4790237E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -830.10030881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695725
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.64565703
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        25.25442073 eV

  energy without entropy =       25.25442073  energy(sigma->0) =       25.25442073


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




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


     EDDAV:  cpu time    0.8792: real time    0.8824
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.8793: real time    0.8825

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.4116780E+02  (-0.4109754E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -830.10030881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695725
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -161.81345729
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -15.91337953 eV

  energy without entropy =      -15.91337953  energy(sigma->0) =      -15.91337953


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




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


     EDDAV:  cpu time    1.1663: real time    1.1706
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.1664: real time    1.1707

 eigenvalue-minimisations  :   110
 total energy-change (2. order) :-0.6046205E+01  (-0.6045651E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -830.10030881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695725
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.85966263
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.95958487 eV

  energy without entropy =      -21.95958487  energy(sigma->0) =      -21.95958487


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




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


     EDDAV:  cpu time    0.9829: real time    0.9870
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4439: real time    0.4456
    MIXING:  cpu time    0.0379: real time    0.0382
    --------------------------------------------
      LOOP:  cpu time    1.4649: real time    1.4709

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.4403636E-01  (-0.4403457E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540397 magnetization 

 Broyden mixing:
  rms(total) = 0.84950E+00    rms(broyden)= 0.84949E+00
  rms(prec ) = 0.88113E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -830.10030881
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695725
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.90369898
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00362123 eV

  energy without entropy =      -22.00362123  energy(sigma->0) =      -22.00362123


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




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


    POTLOK:  cpu time    1.0888: real time    1.0926
    SETDIJ:  cpu time    0.0104: real time    0.0104
     EDDAV:  cpu time    1.0105: real time    1.0140
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4413: real time    0.4426
    MIXING:  cpu time    0.0382: real time    0.0384
    --------------------------------------------
      LOOP:  cpu time    2.5894: real time    2.5981

 eigenvalue-minimisations  :    88
 total energy-change (2. order) : 0.1622930E+01  (-0.5137740E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3019376 magnetization 

 Broyden mixing:
  rms(total) = 0.46663E+00    rms(broyden)= 0.46663E+00
  rms(prec ) = 0.47856E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2585
  1.2585

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -848.95603611
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70079627
  PAW double counting   =       504.75975555     -506.73771859
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.27018515
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38069103 eV

  energy without entropy =      -20.38069103  energy(sigma->0) =      -20.38069103


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




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


    POTLOK:  cpu time    1.0876: real time    1.0914
    SETDIJ:  cpu time    0.0084: real time    0.0084
     EDDAV:  cpu time    1.0590: real time    1.0633
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4409: real time    0.4422
    MIXING:  cpu time    0.0379: real time    0.0380
    --------------------------------------------
      LOOP:  cpu time    2.6339: real time    2.6434

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.3168840E+00  (-0.1524580E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3083921 magnetization 

 Broyden mixing:
  rms(total) = 0.23607E+00    rms(broyden)= 0.23607E+00
  rms(prec ) = 0.24195E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3899
  0.7679  2.0118

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -857.16238314
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.16119569
  PAW double counting   =       688.73573183     -690.79461985
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.12642853
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06380700 eV

  energy without entropy =      -20.06380700  energy(sigma->0) =      -20.06380700


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




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


    POTLOK:  cpu time    1.0920: real time    1.0962
    SETDIJ:  cpu time    0.0069: real time    0.0070
     EDDAV:  cpu time    1.0671: real time    1.0705
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4414: real time    0.4429
    MIXING:  cpu time    0.0406: real time    0.0407
    --------------------------------------------
      LOOP:  cpu time    2.6482: real time    2.6574

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.6841005E-01  (-0.4275651E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2931948 magnetization 

 Broyden mixing:
  rms(total) = 0.83740E-01    rms(broyden)= 0.83739E-01
  rms(prec ) = 0.85673E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5010
  2.1373  1.6639  0.7018

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -863.39397156
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.52294467
  PAW double counting   =       848.02863482     -850.13468321
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.14101866
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99539694 eV

  energy without entropy =      -19.99539694  energy(sigma->0) =      -19.99539694


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




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


    POTLOK:  cpu time    1.0886: real time    1.0925
    SETDIJ:  cpu time    0.0191: real time    0.0193
     EDDAV:  cpu time    0.9601: real time    0.9638
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4416: real time    0.4429
    MIXING:  cpu time    0.0385: real time    0.0386
    --------------------------------------------
      LOOP:  cpu time    2.5479: real time    2.5572

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.7086497E-02  (-0.3088760E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952337 magnetization 

 Broyden mixing:
  rms(total) = 0.15507E-01    rms(broyden)= 0.15507E-01
  rms(prec ) = 0.17372E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4097
  2.3262  1.6024  0.9939  0.7165

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -863.47286377
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51477665
  PAW double counting   =       900.38662701     -902.46988738
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.06965996
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98831045 eV

  energy without entropy =      -19.98831045  energy(sigma->0) =      -19.98831045


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




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


    POTLOK:  cpu time    1.0964: real time    1.1003
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    1.0626: real time    1.0661
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4410: real time    0.4425
    MIXING:  cpu time    0.0400: real time    0.0401
    --------------------------------------------
      LOOP:  cpu time    2.6478: real time    2.6567

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.4729420E-03  (-0.1255296E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954478 magnetization 

 Broyden mixing:
  rms(total) = 0.79073E-02    rms(broyden)= 0.79073E-02
  rms(prec ) = 0.98722E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5036
  2.3054  1.9830  1.6706  0.7124  0.8464

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -864.09692319
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53804293
  PAW double counting   =       908.67019151     -910.75354295
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.46830280
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98783751 eV

  energy without entropy =      -19.98783751  energy(sigma->0) =      -19.98783751


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




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


    POTLOK:  cpu time    1.0964: real time    1.1010
    SETDIJ:  cpu time    0.0082: real time    0.0083
     EDDAV:  cpu time    0.8250: real time    0.8276
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4406: real time    0.4420
    MIXING:  cpu time    0.0401: real time    0.0402
    --------------------------------------------
      LOOP:  cpu time    2.4103: real time    2.4192

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.3456910E-03  (-0.6041430E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2952921 magnetization 

 Broyden mixing:
  rms(total) = 0.39014E-02    rms(broyden)= 0.39014E-02
  rms(prec ) = 0.54902E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5811
  2.8823  2.3861  0.7113  1.4193  0.9851  1.1025

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -864.85993643
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55870046
  PAW double counting   =       907.32438385     -909.40736446
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.72666362
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98818320 eV

  energy without entropy =      -19.98818320  energy(sigma->0) =      -19.98818320


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




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


    POTLOK:  cpu time    1.0938: real time    1.0979
    SETDIJ:  cpu time    0.0107: real time    0.0107
     EDDAV:  cpu time    0.9318: real time    0.9347
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.6093: real time    0.6116
    MIXING:  cpu time    0.0410: real time    0.0411
    --------------------------------------------
      LOOP:  cpu time    2.6867: real time    2.6961

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4747843E-03  (-0.1347728E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953068 magnetization 

 Broyden mixing:
  rms(total) = 0.21732E-02    rms(broyden)= 0.21732E-02
  rms(prec ) = 0.33746E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7956
  3.6175  2.4070  2.4070  1.4967  0.7118  1.0190  0.9106

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -865.29410448
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56536201
  PAW double counting   =       906.37336319     -908.45448325
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.30149245
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98865798 eV

  energy without entropy =      -19.98865798  energy(sigma->0) =      -19.98865798


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




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


    POTLOK:  cpu time    1.0887: real time    1.0933
    SETDIJ:  cpu time    0.0137: real time    0.0137
     EDDAV:  cpu time    0.9369: real time    0.9401
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4423: real time    0.4436
    MIXING:  cpu time    0.0418: real time    0.0419
    --------------------------------------------
      LOOP:  cpu time    2.5236: real time    2.5327

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.7611540E-03  (-0.2712653E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951727 magnetization 

 Broyden mixing:
  rms(total) = 0.12155E-02    rms(broyden)= 0.12155E-02
  rms(prec ) = 0.17060E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8008
  4.3365  2.5400  2.0936  1.5620  0.7122  0.8780  1.1420  1.1420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -865.88953925
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57590417
  PAW double counting   =       905.26672802     -907.34791616
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.71729291
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98941913 eV

  energy without entropy =      -19.98941913  energy(sigma->0) =      -19.98941913


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




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


    POTLOK:  cpu time    1.0890: real time    1.0928
    SETDIJ:  cpu time    0.0107: real time    0.0107
     EDDAV:  cpu time    1.0352: real time    1.0387
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4407: real time    0.4419
    MIXING:  cpu time    0.0418: real time    0.0420
    --------------------------------------------
      LOOP:  cpu time    2.6175: real time    2.6263

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.4823367E-03  (-0.1844167E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951729 magnetization 

 Broyden mixing:
  rms(total) = 0.85783E-03    rms(broyden)= 0.85783E-03
  rms(prec ) = 0.11762E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0836
  6.0143  2.9598  2.3869  2.2319  1.5015  0.7121  0.9034  1.0211  1.0211

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.03126903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57648366
  PAW double counting   =       904.76073789     -906.84183958
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.57671141
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98990147 eV

  energy without entropy =      -19.98990147  energy(sigma->0) =      -19.98990147


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




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


    POTLOK:  cpu time    1.0887: real time    1.0935
    SETDIJ:  cpu time    0.0104: real time    0.0104
     EDDAV:  cpu time    0.8774: real time    0.8803
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4413: real time    0.4426
    MIXING:  cpu time    0.0444: real time    0.0445
    --------------------------------------------
      LOOP:  cpu time    2.4624: real time    2.4715

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.7913266E-03  (-0.6709903E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951576 magnetization 

 Broyden mixing:
  rms(total) = 0.39421E-03    rms(broyden)= 0.39421E-03
  rms(prec ) = 0.54627E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1495
  6.6617  3.3476  2.5049  1.9134  1.9134  1.4946  0.7120  1.0692  0.9170  0.9616

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.18250763
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57692787
  PAW double counting   =       905.32723377     -907.40849060
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.42655320
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99069280 eV

  energy without entropy =      -19.99069280  energy(sigma->0) =      -19.99069280


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




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


    POTLOK:  cpu time    1.0851: real time    1.0893
    SETDIJ:  cpu time    0.0107: real time    0.0108
     EDDAV:  cpu time    1.0116: real time    1.0147
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4408: real time    0.4423
    MIXING:  cpu time    0.0425: real time    0.0427
    --------------------------------------------
      LOOP:  cpu time    2.5909: real time    2.6000

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.3541450E-03  (-0.3065803E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951402 magnetization 

 Broyden mixing:
  rms(total) = 0.30969E-03    rms(broyden)= 0.30969E-03
  rms(prec ) = 0.37058E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3590
  7.7600  4.5228  2.8607  2.3874  2.2007  1.4614  0.7120  0.9023  1.0726  1.0346
  1.0346

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.19299566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57571827
  PAW double counting   =       905.46732549     -907.54842791
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.41536413
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99104694 eV

  energy without entropy =      -19.99104694  energy(sigma->0) =      -19.99104694


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




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


    POTLOK:  cpu time    1.0818: real time    1.0857
    SETDIJ:  cpu time    0.0109: real time    0.0110
     EDDAV:  cpu time    1.0091: real time    1.0125
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4401: real time    0.4414
    MIXING:  cpu time    0.0443: real time    0.0444
    --------------------------------------------
      LOOP:  cpu time    2.5863: real time    2.5950

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.1603446E-03  (-0.1290473E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951467 magnetization 

 Broyden mixing:
  rms(total) = 0.12974E-03    rms(broyden)= 0.12974E-03
  rms(prec ) = 0.15865E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.2921
  7.7983  4.6772  2.5855  2.5855  2.2201  1.5335  0.7120  1.2683  1.2683  0.9035
  0.9762  0.9762

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.20831758
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57531785
  PAW double counting   =       905.27160278     -907.35266237
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.39984497
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99120729 eV

  energy without entropy =      -19.99120729  energy(sigma->0) =      -19.99120729


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




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


    POTLOK:  cpu time    1.0829: real time    1.0869
    SETDIJ:  cpu time    0.0138: real time    0.0138
     EDDAV:  cpu time    1.1936: real time    1.1975
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4394: real time    0.4407
    MIXING:  cpu time    0.0467: real time    0.0468
    --------------------------------------------
      LOOP:  cpu time    2.7764: real time    2.7858

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.3403467E-04  (-0.3118028E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951444 magnetization 

 Broyden mixing:
  rms(total) = 0.52947E-04    rms(broyden)= 0.52947E-04
  rms(prec ) = 0.81801E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4571
  8.4611  5.5773  3.5431  2.4982  2.4982  2.2058  1.4541  0.7120  1.0769  1.0769
  0.8992  0.9701  0.9701

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.21081258
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57521913
  PAW double counting   =       905.23408961     -907.31518877
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.39724571
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99124132 eV

  energy without entropy =      -19.99124132  energy(sigma->0) =      -19.99124132


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




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


    POTLOK:  cpu time    1.0851: real time    1.0898
    SETDIJ:  cpu time    0.0110: real time    0.0110
     EDDAV:  cpu time    0.9067: real time    0.9096
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4391: real time    0.4408
    MIXING:  cpu time    0.0472: real time    0.0474
    --------------------------------------------
      LOOP:  cpu time    2.4894: real time    2.4987

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.3384296E-04  (-0.1041763E-06)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951436 magnetization 

 Broyden mixing:
  rms(total) = 0.51237E-04    rms(broyden)= 0.51237E-04
  rms(prec ) = 0.58150E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4197
  8.3926  5.7074  3.5346  2.7530  2.4104  2.2144  1.6365  0.7120  1.3236  1.3236
  0.8997  0.9823  0.9823  1.0031

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.21787260
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57526767
  PAW double counting   =       905.23255390     -907.31366729
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.39025384
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127517 eV

  energy without entropy =      -19.99127517  energy(sigma->0) =      -19.99127517


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




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


    POTLOK:  cpu time    1.0907: real time    1.0949
    SETDIJ:  cpu time    0.0071: real time    0.0071
     EDDAV:  cpu time    1.0621: real time    1.0658
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4393: real time    0.4407
    MIXING:  cpu time    0.0489: real time    0.0490
    --------------------------------------------
      LOOP:  cpu time    2.6482: real time    2.6576

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.9381511E-05  (-0.6453048E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951422 magnetization 

 Broyden mixing:
  rms(total) = 0.36830E-04    rms(broyden)= 0.36830E-04
  rms(prec ) = 0.40939E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5167
  9.0261  6.2685  4.3209  3.0547  2.4247  2.4247  2.1763  1.4518  0.7120  1.0922
  1.0922  0.9823  0.9823  0.8997  0.8420

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22088983
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57533592
  PAW double counting   =       905.24938334     -907.33050005
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38731092
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128455 eV

  energy without entropy =      -19.99128455  energy(sigma->0) =      -19.99128455


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




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


    POTLOK:  cpu time    1.0947: real time    1.0993
    SETDIJ:  cpu time    0.0080: real time    0.0080
     EDDAV:  cpu time    0.9548: real time    0.9579
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4388: real time    0.4406
    MIXING:  cpu time    0.0515: real time    0.0516
    --------------------------------------------
      LOOP:  cpu time    2.5480: real time    2.5576

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.3822042E-05  (-0.3928426E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951421 magnetization 

 Broyden mixing:
  rms(total) = 0.13500E-04    rms(broyden)= 0.13500E-04
  rms(prec ) = 0.15574E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6337
  9.2282  6.8214  4.8929  3.4089  2.8279  2.3393  2.3393  2.1274  1.4540  0.7120
  1.1323  1.0623  0.8996  0.9713  0.9713  0.9508

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22119500
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529893
  PAW double counting   =       905.25667942     -907.33777733
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38699138
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99128837 eV

  energy without entropy =      -19.99128837  energy(sigma->0) =      -19.99128837


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




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


    POTLOK:  cpu time    1.1108: real time    1.1149
    SETDIJ:  cpu time    0.0040: real time    0.0040
     EDDAV:  cpu time    1.0123: real time    1.0161
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4363: real time    0.4386
    MIXING:  cpu time    0.0536: real time    0.0537
    --------------------------------------------
      LOOP:  cpu time    2.6171: real time    2.6273

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.2325407E-05  (-0.8285914E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951425 magnetization 

 Broyden mixing:
  rms(total) = 0.66872E-05    rms(broyden)= 0.66871E-05
  rms(prec ) = 0.72928E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5782
  9.4238  7.0592  5.0418  3.6281  2.7663  2.3884  2.3884  2.1026  1.4500  0.7120
  1.1592  1.0541  0.9938  0.9938  0.8983  0.8844  0.8844

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22152896
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529002
  PAW double counting   =       905.25286182     -907.33395871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38665186
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129069 eV

  energy without entropy =      -19.99129069  energy(sigma->0) =      -19.99129069


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




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


    POTLOK:  cpu time    1.1018: real time    1.1064
    SETDIJ:  cpu time    0.0150: real time    0.0150
     EDDAV:  cpu time    0.8791: real time    0.8821
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4378: real time    0.4395
    MIXING:  cpu time    0.0536: real time    0.0537
    --------------------------------------------
      LOOP:  cpu time    2.4874: real time    2.4968

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.2896270E-06  (-0.3591616E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.40272E-05    rms(broyden)= 0.40272E-05
  rms(prec ) = 0.45518E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6830
  9.5949  7.4610  5.4151  4.1578  3.1496  2.4668  2.4211  2.4211  2.0668  1.4507
  0.7120  1.1598  1.0207  1.0207  0.9654  0.9654  0.9004  0.9440

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22140175
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528147
  PAW double counting   =       905.25028562     -907.33138206
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38677125
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129098 eV

  energy without entropy =      -19.99129098  energy(sigma->0) =      -19.99129098


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




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


    POTLOK:  cpu time    1.1021: real time    1.1062
    SETDIJ:  cpu time    0.0135: real time    0.0135
     EDDAV:  cpu time    0.9909: real time    0.9944
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.4381: real time    0.4401
    MIXING:  cpu time    0.0596: real time    0.0598
    --------------------------------------------
      LOOP:  cpu time    2.6045: real time    2.6142

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.4017402E-06  (-0.6364687E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951427 magnetization 

 Broyden mixing:
  rms(total) = 0.18974E-05    rms(broyden)= 0.18974E-05
  rms(prec ) = 0.20503E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6549
  9.6740  7.5447  5.6116  4.3181  3.3312  2.7832  2.3435  2.3435  2.0924  1.4509
  0.7120  1.2231  1.1277  1.0551  1.0551  0.9005  0.9466  0.9652  0.9652

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22145761
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528175
  PAW double counting   =       905.24871700     -907.32981577
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38671375
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129139 eV

  energy without entropy =      -19.99129139  energy(sigma->0) =      -19.99129139


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




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


    POTLOK:  cpu time    1.1053: real time    1.1097
    SETDIJ:  cpu time    0.0142: real time    0.0142
     EDDAV:  cpu time    1.1952: real time    1.1991
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4381: real time    0.4396
    MIXING:  cpu time    0.0604: real time    0.0607
    --------------------------------------------
      LOOP:  cpu time    2.8134: real time    2.8235

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.5644745E-07  ( 0.9381473E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Broyden mixing:
  rms(total) = 0.17184E-05    rms(broyden)= 0.17184E-05
  rms(prec ) = 0.17871E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6987
  9.7083  7.7589  5.8895  4.7108  3.6188  2.9516  2.4800  2.3434  2.3434  2.0635
  1.4512  0.7120  1.1552  1.0481  0.9914  0.9914  0.9891  0.9002  0.9333  0.9333

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22151566
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528342
  PAW double counting   =       905.24924987     -907.33034902
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38665705
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129144 eV

  energy without entropy =      -19.99129144  energy(sigma->0) =      -19.99129144


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




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


    POTLOK:  cpu time    1.1035: real time    1.1076
    SETDIJ:  cpu time    0.0093: real time    0.0093
     EDDAV:  cpu time    0.9308: real time    0.9345
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4384: real time    0.4397
    MIXING:  cpu time    0.0611: real time    0.0612
    --------------------------------------------
      LOOP:  cpu time    2.5432: real time    2.5525

 eigenvalue-minimisations  :    80
 total energy-change (2. order) :-0.4377773E-07  ( 0.9407497E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Broyden mixing:
  rms(total) = 0.57533E-06    rms(broyden)= 0.57533E-06
  rms(prec ) = 0.62414E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6988
  9.7042  7.8823  6.0574  4.8637  3.8059  3.0556  2.7259  2.3874  2.3874  2.0768
  1.5749  1.4511  0.7120  1.1391  0.9003  1.0409  1.0409  0.9591  0.9591  0.9551
  0.9955

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22152614
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528370
  PAW double counting   =       905.25026102     -907.33135953
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38664754
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129149 eV

  energy without entropy =      -19.99129149  energy(sigma->0) =      -19.99129149


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




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


    POTLOK:  cpu time    1.0970: real time    1.1010
    SETDIJ:  cpu time    0.0084: real time    0.0084
     EDDAV:  cpu time    1.0855: real time    1.0892
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.4391: real time    0.4404
    MIXING:  cpu time    0.0636: real time    0.0637
    --------------------------------------------
      LOOP:  cpu time    2.6937: real time    2.7028

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.1642945E-07  ( 0.8458834E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Broyden mixing:
  rms(total) = 0.40775E-06    rms(broyden)= 0.40775E-06
  rms(prec ) = 0.42346E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.7164
  9.7787  7.9615  6.4350  5.1848  4.0798  3.3232  2.8301  2.3547  2.3547  2.2301
  2.0326  1.4507  0.7120  1.1615  1.0561  1.0561  0.9004  1.0059  1.0059  0.9421
  0.9528  0.9528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22151600
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528298
  PAW double counting   =       905.24987288     -907.33097107
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38665728
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129150 eV

  energy without entropy =      -19.99129150  energy(sigma->0) =      -19.99129150


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




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


    POTLOK:  cpu time    1.1068: real time    1.1127
    SETDIJ:  cpu time    0.0107: real time    0.0108
     EDDAV:  cpu time    0.9809: real time    0.9851
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    2.0985: real time    2.1086

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.4477670E-08  ( 0.8609558E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951426 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.13376302
  Ewald energy   TEWEN  =       519.80062584
  -Hartree energ DENC   =      -866.22151310
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528277
  PAW double counting   =       905.24976884     -907.33086713
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.38665988
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99129151 eV

  energy without entropy =      -19.99129151  energy(sigma->0) =      -19.99129151


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




 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 -60.4085       2 -44.2137       3 -74.0553
 
 
 
 E-fermi :  -8.9062     XC(G=0):  -0.1728     alpha+bet : -0.0645


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1682      2.00000
      2     -14.3575      2.00000
      3     -10.1976      2.00000
      4      -9.2040      2.00000
      5      -9.2040      2.00000
      6      -0.5944      0.00000
      7      -0.5944      0.00000
      8      -0.3628      0.00000
      9       0.1448      0.00000
     10       0.1657      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1413      2.00000
      2     -14.7107      2.00000
      3      -9.5888      2.00000
      4      -9.1310      2.00000
      5      -9.1310      2.00000
      6      -1.1766      0.00000
      7      -1.1766      0.00000
      8       0.1157      0.00000
      9       0.6088      0.00000
     10       0.6984      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1138      2.00000
      2     -15.0063      2.00000
      3      -9.0544      2.00000
      4      -9.0544      2.00000
      5      -9.0078      2.00000
      6      -1.6358      0.00000
      7      -1.6358      0.00000
      8       1.1234      0.00000
      9       1.7070      0.00000
     10       2.1527      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  13.781  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.781  18.330  -0.000  -0.006   0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.454  -0.000  -0.000   8.711   0.000   0.000
 -0.004  -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   8.711
  0.000   0.000   8.711   0.000   0.000 -19.181  -0.000  -0.000
  0.018   0.024   0.000   8.758   0.000  -0.000 -19.249  -0.000
 -0.000  -0.000   0.000   0.000   8.711  -0.000  -0.000 -19.181
 total augmentation occupancy for first ion, spin component:           1
  8.617  -3.857   0.000  -1.183   0.000   0.000  -0.224   0.000
 -3.857   1.849   0.000   0.759   0.000   0.000   0.136   0.000
  0.000   0.000   1.187   0.000   0.000   0.073   0.000   0.000
 -1.183   0.759   0.000   2.366   0.000   0.000   0.248  -0.000
  0.000   0.000   0.000   0.000   1.187   0.000   0.000   0.073
  0.000   0.000   0.073   0.000   0.000   0.005   0.000   0.000
 -0.224   0.136   0.000   0.248   0.000   0.000   0.030   0.000
  0.000   0.000   0.000  -0.000   0.073   0.000   0.000   0.005


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


    CHARGE:  cpu time    0.4379: real time    0.4392
    FORLOC:  cpu time    0.0592: real time    0.0593
    FORNL :  cpu time    0.0167: real time    0.0169
    STRESS:  cpu time    0.4079: real time    0.4096
    FORCOR:  cpu time    1.1588: real time    1.1624
    FORHAR:  cpu time    0.3148: real time    0.3158
    MIXING:  cpu time    0.0722: real time    0.0724
    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    0.0126: real time    0.0145

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.13376     0.13376     0.13376
  Ewald    -169.59111  -169.59111   858.98285     0.00000     0.00000     0.00000
  Hartree    34.28219    34.28219   797.65715     0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281     0.00000    -0.00000    -0.00000
  Local      12.82650    12.82650 -1744.43212     0.00000     0.00000     0.00000
  n-local   -13.92024   -13.92024   -19.33307     0.00000    -0.00000    -0.00000
  augment     0.58138     0.58138     0.52828     0.00000    -0.00000    -0.00000
  Kinetic   174.79611   174.79611   144.25807    -0.00000     0.00000    -0.00000
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -0.00001    -0.00001    -0.06692    -0.00000     0.00000     0.00000
  -------------------------------------------------------------------------------------
  Total      -0.02437    -0.02437     0.12520     0.00000     0.00000     0.00000
  in kB      -0.01173    -0.01173     0.06027     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 :     3328.43
      direct lattice vectors                 reciprocal lattice vectors
    28.000000000  0.000000000  0.000000000     0.035714286  0.000000000  0.000000000
     0.000000000 28.000000000  0.000000000     0.000000000  0.035714286  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    28.000000000 28.000000000  4.245442381     0.035714286  0.035714286  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.171E-15 0.120E-12 -.140E+03   -.259E-20 -.259E-20 0.146E+03   0.323E-26 -.162E-26 -.661E+01   -.309E-14 0.399E-14 0.267E-05
   -.321E-16 -.396E-13 -.339E+02   0.407E-21 0.407E-21 0.401E+02   -.606E-27 -.101E-27 -.607E+01   -.410E-15 0.695E-15 0.109E-06
   0.766E-15 -.620E-13 0.149E+03   0.628E-20 0.628E-20 -.186E+03   -.129E-25 -.178E-25 0.375E+02   0.400E-14 0.120E-13 -.360E-05
 -----------------------------------------------------------------------------------------------
   0.904E-15 0.185E-13 -.248E+02   0.410E-20 0.410E-20 0.000E+00   -.103E-25 -.195E-25 0.248E+02   0.501E-15 0.167E-13 -.818E-06
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000     -0.000000     -0.164909
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.175022
      0.00000      0.00000      3.08591         0.000000      0.000000     -0.010113
 -----------------------------------------------------------------------------------
    total drift:                                0.000000      0.000000     -0.000372


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03831124 eV

  energy  without entropy=      -20.03831124  energy(sigma->0) =      -20.03831124
  enthalpy is  TOTEN    =       -20.03623380 eV   P V=        0.00207744



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


    POTLOK:  cpu time    1.1211: real time    1.1250


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


     LOOP+:  cpu time   69.5954: real time   69.8633
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   220449. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      13393. kBytes
   fftplans  :      61300. kBytes
   grid      :     110600. kBytes
   one-center:          3. kBytes
   wavefun   :       5153. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       73.679
                            User time (sec):       69.333
                          System time (sec):        4.346
                         Elapsed time (sec):       74.000
  
                   Maximum memory used (kb):      373064.
                   Average memory used (kb):           0.
  
                          Minor page faults:       171594
                          Major page faults:            0
                 Voluntary context switches:         1360
