 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       =    26.0000000000
 C/A-ratio  =     0.1632862454
  
  Lattice vectors:
  
 A1 = (  26.0000000000,   0.0000000000,   0.0000000000)
 A2 = (   0.0000000000,  26.0000000000,   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=  10077
   dimension x,y,z NGX =   240 NGY =  240 NGZ =   40
   dimension x,y,z NGXF=   480 NGYF=  480 NGZF=   80
   support grid    NGXF=   480 NGYF=  480 NGZF=   80
   ions per type =               1   1   1
   NGX,Y,Z   is equivalent  to a cutoff of  15.35, 15.35, 15.66 a.u.
   NGXF,Y,Z  is equivalent  to a cutoff of  30.69, 30.69, 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.  59.96 59.96  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=  -0.154E-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.               =     956.64      6455.72
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.248190  0.469012  0.838098  0.061598
  Thomas-Fermi vector in A             =   1.062298
 
 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 :     2869.92
      direct lattice vectors                 reciprocal lattice vectors
    26.000000000  0.000000000  0.000000000     0.038461538  0.000000000  0.000000000
     0.000000000 26.000000000  0.000000000     0.000000000  0.038461538  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    26.000000000 26.000000000  4.245442381     0.038461538  0.038461538  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:  147479
 k-point  2 :   0.0000 0.0000 0.2500  plane waves:  147412
 k-point  3 :   0.0000 0.0000 0.5000  plane waves:  147492

 maximum and minimum number of plane-waves per node :     18566    18252

 maximum number of plane-waves:    147492
 maximum index in each direction: 
   IXMAX=   59   IYMAX=   59   IZMAX=    9
   IXMIN=  -59   IYMIN=  -59   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   180862. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      11510. kBytes
   fftplans  :      48176. kBytes
   grid      :      86745. kBytes
   one-center:          3. kBytes
   wavefun   :       4428. kBytes
 
     INWAV:  cpu time    0.0000: real time    0.0002
 Broyden mixing: mesh for mixing (old mesh)
   NGX =119   NGY =119   NGZ = 19
  (NGX  =480   NGY  =480   NGZ  = 80)
  gives a total of 269059 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          553 (set IRDMAX)


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


 First call to EWALD:  gamma=   0.125
 Maximum number of real-space cells 2x 2x 8
 Maximum number of reciprocal cells 5x 5x 1

    FEWALD:  cpu time    0.0016: real time    0.0016


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


    POTLOK:  cpu time    0.7982: real time    0.8111
    SETDIJ:  cpu time    0.0095: real time    0.0097
     EDDAV:  cpu time    0.7695: real time    0.7729
       DOS:  cpu time    0.0004: real time    0.0004
    --------------------------------------------
      LOOP:  cpu time    1.5776: real time    1.5942

 eigenvalue-minimisations  :    76
 total energy-change (2. order) : 0.7845290E+02  (-0.2076465E+03)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -805.09090863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695964
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00282095
  eigenvalues    EBANDS =       -67.33902003
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        78.45290186 eV

  energy without entropy =       78.45572280  energy(sigma->0) =       78.45431233


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




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


     EDDAV:  cpu time    0.7356: real time    0.7382
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.7357: real time    0.7383

 eigenvalue-minimisations  :    74
 total energy-change (2. order) :-0.5308693E+02  (-0.4564279E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -805.09090863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695964
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -120.42876911
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =        25.36597372 eV

  energy without entropy =       25.36597372  energy(sigma->0) =       25.36597372


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




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


     EDDAV:  cpu time    0.6586: real time    0.6611
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.6587: real time    0.6612

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.4180297E+02  (-0.4169805E+02)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -805.09090863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695964
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -162.23173605
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -16.43699322 eV

  energy without entropy =      -16.43699322  energy(sigma->0) =      -16.43699322


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




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


     EDDAV:  cpu time    0.9767: real time    0.9804
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    0.9768: real time    0.9805

 eigenvalue-minimisations  :   118
 total energy-change (2. order) :-0.5542425E+01  (-0.5541924E+01)
 number of electron      10.0000000 magnetization 
 augmentation part       10.0000000 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -805.09090863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695964
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.77416125
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -21.97941841 eV

  energy without entropy =      -21.97941841  energy(sigma->0) =      -21.97941841


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




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


     EDDAV:  cpu time    0.9190: real time    0.9219
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3359: real time    0.3371
    MIXING:  cpu time    0.0316: real time    0.0318
    --------------------------------------------
      LOOP:  cpu time    1.2866: real time    1.2911

 eigenvalue-minimisations  :   104
 total energy-change (2. order) :-0.2426881E-01  (-0.2426825E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3540598 magnetization 

 Broyden mixing:
  rms(total) = 0.84958E+00    rms(broyden)= 0.84957E+00
  rms(prec ) = 0.88617E+00
  weight for this iteration     100.00

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -805.09090863
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        33.64695964
  PAW double counting   =       315.58880543     -317.35807311
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -167.79843006
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -22.00368723 eV

  energy without entropy =      -22.00368723  energy(sigma->0) =      -22.00368723


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




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


    POTLOK:  cpu time    0.7622: real time    0.7699
    SETDIJ:  cpu time    0.0014: real time    0.0014
     EDDAV:  cpu time    0.7988: real time    0.8015
       DOS:  cpu time    0.0002: real time    0.0001
    CHARGE:  cpu time    0.3343: real time    0.3354
    MIXING:  cpu time    0.0323: real time    0.0324
    --------------------------------------------
      LOOP:  cpu time    1.9291: real time    1.9408

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.1623085E+01  (-0.5146903E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3018760 magnetization 

 Broyden mixing:
  rms(total) = 0.46744E+00    rms(broyden)= 0.46744E+00
  rms(prec ) = 0.48128E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.2556
  1.2556

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -823.94576064
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        34.70108841
  PAW double counting   =       504.77473037     -506.75272586
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -148.16589405
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.38060226 eV

  energy without entropy =      -20.38060226  energy(sigma->0) =      -20.38060226


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




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


    POTLOK:  cpu time    0.7544: real time    0.7609
    SETDIJ:  cpu time    0.0075: real time    0.0075
     EDDAV:  cpu time    0.8189: real time    0.8211
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3331: real time    0.3344
    MIXING:  cpu time    0.0325: real time    0.0326
    --------------------------------------------
      LOOP:  cpu time    1.9465: real time    1.9567

 eigenvalue-minimisations  :    92
 total energy-change (2. order) : 0.3162199E+00  (-0.1545919E+00)
 number of electron      10.0000001 magnetization 
 augmentation part        0.3084142 magnetization 

 Broyden mixing:
  rms(total) = 0.23663E+00    rms(broyden)= 0.23663E+00
  rms(prec ) = 0.24346E+00
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.3867
  0.7656  2.0077

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -832.12060527
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.15956301
  PAW double counting   =       687.98201484     -690.04081434
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -140.05250009
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -20.06438235 eV

  energy without entropy =      -20.06438235  energy(sigma->0) =      -20.06438235


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




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


    POTLOK:  cpu time    0.7557: real time    0.7618
    SETDIJ:  cpu time    0.0055: real time    0.0055
     EDDAV:  cpu time    0.8024: real time    0.8045
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3335: real time    0.3343
    MIXING:  cpu time    0.0313: real time    0.0314
    --------------------------------------------
      LOOP:  cpu time    1.9286: real time    1.9377

 eigenvalue-minimisations  :    90
 total energy-change (2. order) : 0.6897947E-01  (-0.4233121E-01)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2933107 magnetization 

 Broyden mixing:
  rms(total) = 0.84057E-01    rms(broyden)= 0.84057E-01
  rms(prec ) = 0.86271E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5009
  2.1439  1.6574  0.7014

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -838.32743903
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.52025616
  PAW double counting   =       846.86130566     -848.96718871
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -134.09029647
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99540288 eV

  energy without entropy =      -19.99540288  energy(sigma->0) =      -19.99540288


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




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


    POTLOK:  cpu time    0.7600: real time    0.7627
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.7394: real time    0.7416
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3336: real time    0.3344
    MIXING:  cpu time    0.0337: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time    1.8729: real time    1.8786

 eigenvalue-minimisations  :    74
 total energy-change (2. order) : 0.7068796E-02  (-0.3012113E-02)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951946 magnetization 

 Broyden mixing:
  rms(total) = 0.15567E-01    rms(broyden)= 0.15567E-01
  rms(prec ) = 0.17718E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4093
  2.3249  1.6019  0.9938  0.7166

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -838.45248989
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.51525430
  PAW double counting   =       900.65582697     -902.73920901
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.97567597
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98833409 eV

  energy without entropy =      -19.98833409  energy(sigma->0) =      -19.98833409


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




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


    POTLOK:  cpu time    0.7606: real time    0.7629
    SETDIJ:  cpu time    0.0099: real time    0.0099
     EDDAV:  cpu time    0.8269: real time    0.8292
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3348: real time    0.3356
    MIXING:  cpu time    0.0328: real time    0.0329
    --------------------------------------------
      LOOP:  cpu time    1.9652: real time    1.9706

 eigenvalue-minimisations  :    84
 total energy-change (2. order) : 0.4811831E-03  (-0.1246490E-03)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2954474 magnetization 

 Broyden mixing:
  rms(total) = 0.79209E-02    rms(broyden)= 0.79209E-02
  rms(prec ) = 0.10176E-01
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.4985
  2.2745  1.9913  1.6622  0.7124  0.8521

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -839.06506830
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.53791686
  PAW double counting   =       908.74203807     -910.82539941
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -133.38529963
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98785290 eV

  energy without entropy =      -19.98785290  energy(sigma->0) =      -19.98785290


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




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


    POTLOK:  cpu time    0.8964: real time    0.9021
    SETDIJ:  cpu time    0.0033: real time    0.0033
     EDDAV:  cpu time    0.6387: real time    0.6419
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3336: real time    0.3345
    MIXING:  cpu time    0.0341: real time    0.0341
    --------------------------------------------
      LOOP:  cpu time    1.9062: real time    1.9160

 eigenvalue-minimisations  :    66
 total energy-change (2. order) :-0.3208935E-03  (-0.5980364E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953026 magnetization 

 Broyden mixing:
  rms(total) = 0.38773E-02    rms(broyden)= 0.38773E-02
  rms(prec ) = 0.57101E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.5830
  2.8897  2.3833  0.7112  1.4163  0.9868  1.1105

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -839.82380739
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.55839683
  PAW double counting   =       907.22834084     -909.31130460
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.64775898
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98817380 eV

  energy without entropy =      -19.98817380  energy(sigma->0) =      -19.98817380


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




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


    POTLOK:  cpu time    0.7667: real time    0.7693
    SETDIJ:  cpu time    0.0068: real time    0.0069
     EDDAV:  cpu time    0.7210: real time    0.7230
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3331: real time    0.3340
    MIXING:  cpu time    0.0338: real time    0.0338
    --------------------------------------------
      LOOP:  cpu time    1.8616: real time    1.8671

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.4345023E-03  (-0.1422287E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2953044 magnetization 

 Broyden mixing:
  rms(total) = 0.21829E-02    rms(broyden)= 0.21829E-02
  rms(prec ) = 0.35407E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.7965
  3.6158  2.4076  2.4076  1.4962  0.7117  1.0195  0.9172

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -840.27373789
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.56568728
  PAW double counting   =       906.40308616     -908.48418808
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -132.20741527
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98860830 eV

  energy without entropy =      -19.98860830  energy(sigma->0) =      -19.98860830


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




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


    POTLOK:  cpu time    0.7608: real time    0.7631
    SETDIJ:  cpu time    0.0123: real time    0.0123
     EDDAV:  cpu time    0.7205: real time    0.7225
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3332: real time    0.3341
    MIXING:  cpu time    0.0342: real time    0.0343
    --------------------------------------------
      LOOP:  cpu time    1.8610: real time    1.8663

 eigenvalue-minimisations  :    72
 total energy-change (2. order) :-0.7088877E-03  (-0.2821118E-04)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951664 magnetization 

 Broyden mixing:
  rms(total) = 0.12662E-02    rms(broyden)= 0.12661E-02
  rms(prec ) = 0.18110E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   1.8044
  4.3460  2.5388  2.0870  1.5628  0.7120  0.8826  1.1531  1.1531

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -840.87513687
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57635572
  PAW double counting   =       905.25789602     -907.33907625
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.61731531
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98931719 eV

  energy without entropy =      -19.98931719  energy(sigma->0) =      -19.98931719


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




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


    POTLOK:  cpu time    0.7662: real time    0.7684
    SETDIJ:  cpu time    0.0100: real time    0.0100
     EDDAV:  cpu time    0.8003: real time    0.8027
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3337: real time    0.3345
    MIXING:  cpu time    0.0355: real time    0.0359
    --------------------------------------------
      LOOP:  cpu time    1.9458: real time    1.9517

 eigenvalue-minimisations  :    82
 total energy-change (2. order) :-0.5051173E-03  (-0.1999703E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951713 magnetization 

 Broyden mixing:
  rms(total) = 0.87851E-03    rms(broyden)= 0.87850E-03
  rms(prec ) = 0.12419E-02
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.0842
  6.0186  2.9595  2.3799  2.2332  1.4994  0.7119  0.9083  1.0234  1.0234

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.01165790
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57673763
  PAW double counting   =       904.74141617     -906.82251197
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.48176575
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.98982230 eV

  energy without entropy =      -19.98982230  energy(sigma->0) =      -19.98982230


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




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


    POTLOK:  cpu time    0.7685: real time    0.7708
    SETDIJ:  cpu time    0.0061: real time    0.0061
     EDDAV:  cpu time    0.6782: real time    0.6801
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3334: real time    0.3342
    MIXING:  cpu time    0.0349: real time    0.0350
    --------------------------------------------
      LOOP:  cpu time    1.8212: real time    1.8263

 eigenvalue-minimisations  :    68
 total energy-change (2. order) :-0.8111467E-03  (-0.7040030E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951573 magnetization 

 Broyden mixing:
  rms(total) = 0.41400E-03    rms(broyden)= 0.41400E-03
  rms(prec ) = 0.59343E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.1530
  6.6781  3.3406  2.5089  1.9225  1.9225  1.4916  0.7119  1.0737  0.9494  0.9303

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.15579595
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57699271
  PAW double counting   =       905.34445310     -907.42570637
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.33853645
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99063345 eV

  energy without entropy =      -19.99063345  energy(sigma->0) =      -19.99063345


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




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


    POTLOK:  cpu time    0.7661: real time    0.7684
    SETDIJ:  cpu time    0.0084: real time    0.0084
     EDDAV:  cpu time    0.7770: real time    0.7887
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3329: real time    0.3337
    MIXING:  cpu time    0.0353: real time    0.0354
    --------------------------------------------
      LOOP:  cpu time    1.9198: real time    1.9348

 eigenvalue-minimisations  :    88
 total energy-change (2. order) :-0.3819551E-03  (-0.3319465E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951376 magnetization 

 Broyden mixing:
  rms(total) = 0.33163E-03    rms(broyden)= 0.33163E-03
  rms(prec ) = 0.40225E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3706
  7.8809  4.5439  2.8362  2.3948  2.2005  1.4635  0.7119  0.9085  1.0502  1.0430
  1.0430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.16553770
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57574075
  PAW double counting   =       905.49152732     -907.57261917
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.32808611
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99101540 eV

  energy without entropy =      -19.99101540  energy(sigma->0) =      -19.99101540


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




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


    POTLOK:  cpu time    0.7668: real time    0.7691
    SETDIJ:  cpu time    0.0096: real time    0.0097
     EDDAV:  cpu time    0.7933: real time    0.7960
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.3348: real time    0.3358
    MIXING:  cpu time    0.0369: real time    0.0370
    --------------------------------------------
      LOOP:  cpu time    1.9415: real time    1.9477

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.1721408E-03  (-0.1301872E-05)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951453 magnetization 

 Broyden mixing:
  rms(total) = 0.13890E-03    rms(broyden)= 0.13889E-03
  rms(prec ) = 0.17192E-03
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.3217
  7.9039  4.7294  2.5787  2.5787  2.2238  1.6382  0.7119  1.3101  1.3101  0.9085
  0.9837  0.9837

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.17936545
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57530218
  PAW double counting   =       905.28108689     -907.36213462
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.31403605
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99118755 eV

  energy without entropy =      -19.99118755  energy(sigma->0) =      -19.99118755


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




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


    POTLOK:  cpu time    0.7680: real time    0.7702
    SETDIJ:  cpu time    0.0094: real time    0.0094
     EDDAV:  cpu time    0.9030: real time    0.9054
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3332: real time    0.3341
    MIXING:  cpu time    0.0365: real time    0.0366
    --------------------------------------------
      LOOP:  cpu time    2.0503: real time    2.0559

 eigenvalue-minimisations  :   100
 total energy-change (2. order) :-0.4487316E-04  (-0.4286837E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951432 magnetization 

 Broyden mixing:
  rms(total) = 0.53464E-04    rms(broyden)= 0.53463E-04
  rms(prec ) = 0.81631E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4820
  8.7002  5.6515  3.5567  2.4957  2.4957  2.2058  1.4559  0.7119  1.0755  1.0755
  0.9040  0.9687  0.9687

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.18199571
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57520031
  PAW double counting   =       905.23978549     -907.32088554
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.31129647
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99123242 eV

  energy without entropy =      -19.99123242  energy(sigma->0) =      -19.99123242


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




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


    POTLOK:  cpu time    0.7714: real time    0.7736
    SETDIJ:  cpu time    0.0105: real time    0.0105
     EDDAV:  cpu time    0.6988: real time    0.7005
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3341: real time    0.3351
    MIXING:  cpu time    0.0387: real time    0.0387
    --------------------------------------------
      LOOP:  cpu time    1.8535: real time    1.8586

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.3240764E-04  (-0.8447325E-07)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951423 magnetization 

 Broyden mixing:
  rms(total) = 0.57040E-04    rms(broyden)= 0.57040E-04
  rms(prec ) = 0.63089E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.4980
  8.7337  5.8517  3.6565  2.8604  2.3985  2.2459  1.9843  1.4058  0.7119  1.2395
  0.9055  0.9862  0.9862  1.0058

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.18819439
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57527263
  PAW double counting   =       905.24008997     -907.32120210
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30519045
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99126483 eV

  energy without entropy =      -19.99126483  energy(sigma->0) =      -19.99126483


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




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


    POTLOK:  cpu time    0.7750: real time    0.7778
    SETDIJ:  cpu time    0.0095: real time    0.0096
     EDDAV:  cpu time    0.8215: real time    0.8235
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.3333: real time    0.3343
    MIXING:  cpu time    0.0388: real time    0.0389
    --------------------------------------------
      LOOP:  cpu time    1.9782: real time    1.9842

 eigenvalue-minimisations  :    92
 total energy-change (2. order) :-0.1052702E-04  (-0.7576915E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951411 magnetization 

 Broyden mixing:
  rms(total) = 0.29881E-04    rms(broyden)= 0.29881E-04
  rms(prec ) = 0.33232E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5424
  9.3907  6.2788  4.3380  3.0334  2.4244  2.4244  2.1729  1.4519  0.7119  1.0946
  1.0946  0.9849  0.9849  0.9055  0.8443

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19080434
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57533236
  PAW double counting   =       905.26467462     -907.34578121
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30265628
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127535 eV

  energy without entropy =      -19.99127535  energy(sigma->0) =      -19.99127535


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




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


    POTLOK:  cpu time    0.7793: real time    0.7815
    SETDIJ:  cpu time    0.0082: real time    0.0082
     EDDAV:  cpu time    0.7359: real time    0.7464
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3360: real time    0.3370
    MIXING:  cpu time    0.0413: real time    0.0414
    --------------------------------------------
      LOOP:  cpu time    1.9008: real time    1.9147

 eigenvalue-minimisations  :    76
 total energy-change (2. order) :-0.1989400E-05  (-0.2296099E-08)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951410 magnetization 

 Broyden mixing:
  rms(total) = 0.13359E-04    rms(broyden)= 0.13359E-04
  rms(prec ) = 0.14914E-04
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6481
  9.5259  6.7466  4.8145  3.4560  2.7623  2.3848  2.3848  2.1162  1.4513  0.7119
  1.1497  1.0552  0.9766  0.9766  0.9046  0.9528

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19041487
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57529337
  PAW double counting   =       905.26784307     -907.34893395
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30302448
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127734 eV

  energy without entropy =      -19.99127734  energy(sigma->0) =      -19.99127734


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




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


    POTLOK:  cpu time    0.7824: real time    0.7849
    SETDIJ:  cpu time    0.0068: real time    0.0069
     EDDAV:  cpu time    0.7625: real time    0.7644
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3325: real time    0.3335
    MIXING:  cpu time    0.0437: real time    0.0438
    --------------------------------------------
      LOOP:  cpu time    1.9282: real time    1.9337

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.1685847E-05  (-0.7913554E-09)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951413 magnetization 

 Broyden mixing:
  rms(total) = 0.43596E-05    rms(broyden)= 0.43594E-05
  rms(prec ) = 0.49568E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5656
  9.6611  6.8266  4.9419  3.5672  2.7322  2.3756  2.3756  2.0954  1.4486  0.7119
  1.1692  1.0577  0.9961  0.9961  0.9113  0.8949  0.8546

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19052832
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528786
  PAW double counting   =       905.26236278     -907.34345420
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30290665
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127903 eV

  energy without entropy =      -19.99127903  energy(sigma->0) =      -19.99127903


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




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


    POTLOK:  cpu time    0.7808: real time    0.7831
    SETDIJ:  cpu time    0.0065: real time    0.0065
     EDDAV:  cpu time    0.8408: real time    0.8429
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3321: real time    0.3331
    MIXING:  cpu time    0.0456: real time    0.0457
    --------------------------------------------
      LOOP:  cpu time    2.0060: real time    2.0116

 eigenvalue-minimisations  :    96
 total energy-change (2. order) :-0.1510588E-06  ( 0.2019718E-11)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Broyden mixing:
  rms(total) = 0.31319E-05    rms(broyden)= 0.31319E-05
  rms(prec ) = 0.36035E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6448
  9.7106  7.0624  5.2718  4.0177  3.0855  2.5501  2.3151  2.3151  2.1139  1.4499
  0.7119  1.1601  1.0449  0.9075  0.9706  0.9706  0.9979  0.9510

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19045597
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528320
  PAW double counting   =       905.26130549     -907.34239649
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30297491
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127918 eV

  energy without entropy =      -19.99127918  energy(sigma->0) =      -19.99127918


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




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


    POTLOK:  cpu time    0.7798: real time    0.7822
    SETDIJ:  cpu time    0.0106: real time    0.0106
     EDDAV:  cpu time    0.6809: real time    0.6826
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3331: real time    0.3339
    MIXING:  cpu time    0.0445: real time    0.0446
    --------------------------------------------
      LOOP:  cpu time    1.8490: real time    1.8540

 eigenvalue-minimisations  :    70
 total energy-change (2. order) :-0.2852890E-06  (-0.3980372E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Broyden mixing:
  rms(total) = 0.15724E-05    rms(broyden)= 0.15724E-05
  rms(prec ) = 0.16972E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.5963
  9.7542  7.0940  5.4152  4.1679  3.2294  2.6388  2.3731  2.3731  2.0523  1.4480
  0.7119  1.1993  1.0613  0.9061  0.9610  1.0044  1.0044  0.9678  0.9678

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19044553
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528242
  PAW double counting   =       905.25930623     -907.34039878
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30298331
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127946 eV

  energy without entropy =      -19.99127946  energy(sigma->0) =      -19.99127946


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




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


    POTLOK:  cpu time    0.7811: real time    0.7840
    SETDIJ:  cpu time    0.0060: real time    0.0060
     EDDAV:  cpu time    0.8383: real time    0.8405
       DOS:  cpu time    0.0002: real time    0.0002
    CHARGE:  cpu time    0.3328: real time    0.3335
    MIXING:  cpu time    0.0469: real time    0.0470
    --------------------------------------------
      LOOP:  cpu time    2.0052: real time    2.0111

 eigenvalue-minimisations  :    94
 total energy-change (2. order) :-0.4094341E-07  ( 0.4853540E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Broyden mixing:
  rms(total) = 0.13136E-05    rms(broyden)= 0.13136E-05
  rms(prec ) = 0.13868E-05
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6657
  9.7625  7.2824  5.8010  4.6586  3.5696  2.9170  2.4494  2.3232  2.3232  2.0645
  1.4491  0.7119  1.1688  1.0577  0.9064  0.9962  0.9962  0.9948  0.9411  0.9411

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19046214
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528280
  PAW double counting   =       905.26019157     -907.34128455
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30296670
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127951 eV

  energy without entropy =      -19.99127951  energy(sigma->0) =      -19.99127951


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




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


    POTLOK:  cpu time    0.7812: real time    0.7837
    SETDIJ:  cpu time    0.0076: real time    0.0076
     EDDAV:  cpu time    0.8183: real time    0.8288
       DOS:  cpu time    0.0001: real time    0.0001
    CHARGE:  cpu time    0.3321: real time    0.3329
    MIXING:  cpu time    0.0489: real time    0.0490
    --------------------------------------------
      LOOP:  cpu time    1.9882: real time    2.0021

 eigenvalue-minimisations  :    86
 total energy-change (2. order) :-0.3626383E-07  ( 0.4253664E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Broyden mixing:
  rms(total) = 0.43019E-06    rms(broyden)= 0.43018E-06
  rms(prec ) = 0.46406E-06
  weight for this iteration     100.00

 eigenvalues of (default mixing * dielectric matrix)
  average eigenvalue GAMMA=   2.6577
  9.7596  7.3638  5.9297  4.7790  3.6607  2.9348  2.7114  2.4203  2.0955  1.9769
  1.9769  1.4480  0.7119  1.1601  0.9067  0.9607  0.9607  1.0341  1.0341  1.0254
  0.9613

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19047226
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528331
  PAW double counting   =       905.26092076     -907.34201323
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30295762
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127954 eV

  energy without entropy =      -19.99127954  energy(sigma->0) =      -19.99127954


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




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


    POTLOK:  cpu time    0.7802: real time    0.7827
    SETDIJ:  cpu time    0.0109: real time    0.0109
     EDDAV:  cpu time    0.7595: real time    0.7614
       DOS:  cpu time    0.0001: real time    0.0001
    --------------------------------------------
      LOOP:  cpu time    1.5506: real time    1.5551

 eigenvalue-minimisations  :    78
 total energy-change (2. order) :-0.9232508E-08  ( 0.4294520E-10)
 number of electron      10.0000001 magnetization 
 augmentation part        0.2951414 magnetization 

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =         0.15513344
  Ewald energy   TEWEN  =       494.66451793
  -Hartree energ DENC   =      -841.19046921
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =        35.57528320
  PAW double counting   =       905.26073245     -907.34182479
  entropy T*S    EENTRO =        -0.00000000
  eigenvalues    EBANDS =      -131.30296070
  atomic energy  EATOM  =       424.18830814
  Solvation  Ediel_sol  =         0.00000000
  ---------------------------------------------------
  free energy    TOTEN  =       -19.99127955 eV

  energy without entropy =      -19.99127955  energy(sigma->0) =      -19.99127955


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




 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 -60.4001       2 -44.2053       3 -74.0469
 
 
 
 E-fermi :  -8.8953     XC(G=0):  -0.1993     alpha+bet : -0.0748


 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -23.1598      2.00000
      2     -14.3491      2.00000
      3     -10.1892      2.00000
      4      -9.1956      2.00000
      5      -9.1956      2.00000
      6      -0.5861      0.00000
      7      -0.5861      0.00000
      8      -0.3549      0.00000
      9       0.1876      0.00000
     10       0.1877      0.00000

 k-point     2 :       0.0000    0.0000    0.2500
  band No.  band energies     occupation 
      1     -23.1329      2.00000
      2     -14.7023      2.00000
      3      -9.5804      2.00000
      4      -9.1226      2.00000
      5      -9.1226      2.00000
      6      -1.1682      0.00000
      7      -1.1682      0.00000
      8       0.1236      0.00000
      9       0.6285      0.00000
     10       0.7227      0.00000

 k-point     3 :       0.0000    0.0000    0.5000
  band No.  band energies     occupation 
      1     -23.1054      2.00000
      2     -14.9979      2.00000
      3      -9.0460      2.00000
      4      -9.0460      2.00000
      5      -8.9995      2.00000
      6      -1.6274      0.00000
      7      -1.6274      0.00000
      8       1.1317      0.00000
      9       1.7149      0.00000
     10       2.1655      0.00000


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


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 10.360  13.780  -0.000  -0.004   0.000   0.000   0.018  -0.000
 13.780  18.329  -0.000  -0.006   0.000   0.000   0.024  -0.000
 -0.000  -0.000  -4.453  -0.000  -0.000   8.710   0.000   0.000
 -0.004  -0.006  -0.000  -4.484   0.000   0.000   8.758  -0.000
  0.000   0.000  -0.000   0.000  -4.453   0.000  -0.000   8.710
  0.000   0.000   8.710   0.000   0.000 -19.179  -0.000  -0.000
  0.018   0.024   0.000   8.758  -0.000  -0.000 -19.247   0.000
 -0.000  -0.000   0.000  -0.000   8.710  -0.000   0.000 -19.179
 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    0.3321: real time    0.3331
    FORLOC:  cpu time    0.0470: real time    0.0471
    FORNL :  cpu time    0.0132: real time    0.0133
    STRESS:  cpu time    0.3347: real time    0.3359
    FORCOR:  cpu time    0.8381: real time    0.8403
    FORHAR:  cpu time    0.2261: real time    0.2266
    MIXING:  cpu time    0.0530: real time    0.0531
    OFIELD:  cpu time    0.0001: real time    0.0003

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

         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    0.0132: real time    0.0147

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z     0.15513     0.15513     0.15513
  Ewald    -169.59112  -169.59112   833.84674     0.00000     0.00000     0.00000
  Hartree    34.28219    34.28219   772.62609    -0.00000    -0.00000    -0.00000
  E(xc)     -39.13296   -39.13296   -37.60281    -0.00000     0.00000    -0.00000
  Local      12.80496    12.80496 -1694.28629    -0.00000     0.00000    -0.00000
  n-local   -13.92024   -13.92024   -19.33309    -0.00000     0.00000     0.00000
  augment     0.58136     0.58136     0.52832    -0.00000     0.00000     0.00000
  Kinetic   174.79619   174.79619   144.25809     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      -0.02451    -0.02451     0.12526     0.00000     0.00000     0.00000
  in kB      -0.01368    -0.01368     0.06993     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 :     2869.92
      direct lattice vectors                 reciprocal lattice vectors
    26.000000000  0.000000000  0.000000000     0.038461538  0.000000000  0.000000000
     0.000000000 26.000000000  0.000000000     0.000000000  0.038461538  0.000000000
     0.000000000  0.000000000  4.245442381     0.000000000  0.000000000  0.235546713

  length of vectors
    26.000000000 26.000000000  4.245442381     0.038461538  0.038461538  0.235546713


 FORCES acting on ions
    electron-ion (+dipol)            ewald-force                    non-local-force                 convergence-correction
 -----------------------------------------------------------------------------------------------
   0.877E-14 -.735E-13 -.140E+03   -.111E-19 -.111E-19 0.146E+03   0.323E-26 -.226E-25 -.661E+01   -.199E-13 0.718E-13 0.131E-06
   0.228E-15 0.437E-14 -.339E+02   -.137E-20 -.137E-20 0.401E+02   -.101E-27 -.505E-27 -.607E+01   -.429E-14 0.163E-13 -.914E-06
   -.622E-14 -.253E-13 0.149E+03   -.153E-19 -.153E-19 -.186E+03   0.162E-26 0.162E-26 0.375E+02   -.216E-13 0.967E-13 0.272E-05
 -----------------------------------------------------------------------------------------------
   0.277E-14 -.944E-13 -.248E+02   -.278E-19 -.278E-19 0.000E+00   0.475E-26 -.215E-25 0.248E+02   -.457E-13 0.185E-12 0.194E-05
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
      0.00000      0.00000      0.00000        -0.000000      0.000000     -0.164934
      0.00000      0.00000      1.08922        -0.000000      0.000000      0.174944
      0.00000      0.00000      3.08591         0.000000     -0.000000     -0.010010
 -----------------------------------------------------------------------------------
    total drift:                               -0.000000      0.000000     -0.000200


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



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =       -20.03830074 eV

  energy  without entropy=      -20.03830074  energy(sigma->0) =      -20.03830074
  enthalpy is  TOTEN    =       -20.03650948 eV   P V=        0.00179126



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


    POTLOK:  cpu time    0.7970: real time    0.7992


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


     LOOP+:  cpu time   49.9046: real time   50.1169
    4ORBIT:  cpu time    0.0000: real time    0.0000

 total amount of memory used by VASP MPI-rank0   180862. kBytes
=======================================================================

   base      :      30000. kBytes
   nonl-proj :      11510. kBytes
   fftplans  :      48176. kBytes
   grid      :      86745. kBytes
   one-center:          3. kBytes
   wavefun   :       4428. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):       53.203
                            User time (sec):       49.666
                          System time (sec):        3.536
                         Elapsed time (sec):       53.472
  
                   Maximum memory used (kb):      317844.
                   Average memory used (kb):           0.
  
                          Minor page faults:       175459
                          Major page faults:            0
                 Voluntary context switches:         1317
