################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for I atom (to be pasted into control.in file)
#  Be sure to double-check any results obtained with these settings for post-processing,
#  e.g., with the "tight" defaults and larger basis sets.
#
#  2020/09/22 Added f function to light settings to improve bulk properties of In-I.
#
################################################################################
  species          I
#     global species definitions
    nucleus        53
    mass           126.90447
#
    l_hartree      4
#
    cut_pot        3.5  1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    64  5.0
    radial_multiplier  1
    angular_grids specified
      division   0.1103  110
      division   0.1515  194
      division   0.9554  302
#      division   1.1196  590
#      division   1.1922  770
#      division   6.1948  974
#      outer_grid  974
      outer_grid  302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      5  s   2.
    valence      5  p   5.
    valence      4  d  10.
#     ion occupancy
    ion_occ      5  s   1.
    ion_occ      5  p   4.
    ion_occ      4  d  10.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.22, 2.65, 3.25, 4.25 Ang
#
################################################################################
#  "First tier" - improvements: -270.74 meV to -21.24 meV
     hydro 3 d 4
     hydro 4 f 6.4
     hydro 2 p 1.6
     ionic 5 s auto
#  "Second tier" - improvements: -16.39 meV to -0.39 meV
#     hydro 5 g 9.4
#     hydro 4 f 18.4
#     hydro 6 h 12.4
#     hydro 4 p 4.5
#     hydro 3 d 4.2
#     hydro 3 s 3.0  
#  "Third tier" - max. impr. -0.76 meV, min. impr. -0.06 meV
#     hydro 5 f 15.6
#     hydro 5 g 12
#     hydro 5 d 16
#     hydro 4 f 42   
#     hydro 6 h 15.2
#     ionic 5 p auto
#     hydro 1 s 6.2   
#  Further functions that fell out of the optimization: -0.10 meV and below
#     hydro 4 f 7    
#     hydro 6 p 9    
#     hydro 2 s 6.4  
