
################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for In 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        In
#     global species definitions
    nucleus             49
    mass                114.818
#
    l_hartree           4
#
    cut_pot             3.5  1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         62 5.0
    radial_multiplier   1
    angular_grids specified
      division   0.1831  110
      division   0.9161  194
      division   1.0115  302
#      division   1.1156  434
#      division   1.1524  590
#      division   1.2296  770
#      division   7.0005  974
#      outer_grid  974
      outer_grid  302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      5  s   2.
    valence      5  p   1.
    valence      4  d  10.
#     ion occupancy
    ion_occ     5  s   1.
    ion_occ     5  p   0.
    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: 2.15 A, 2.50 A, 3.00 A, 3.75 A, 4.75 A
#
################################################################################
#  "First tier" - max. impr. -128.95  meV, min. impr. -24.61 meV
     hydro 3 p 2.1
     hydro 4 f 7.6
     hydro 3 d 3.3
     hydro 3 s 2.9
#  "Second tier" - max. impr. -11.49 meV, min. impr. -0.63 meV
#     hydro 5 g 10
#     hydro 5 p 5.2
#     hydro 4 f 20.8
#     hydro 6 h 13.6
#     hydro 5 f 7.8
#     hydro 4 d 4.3
#     hydro 4 s 3.7   
#  "Third tier" - max. impr. -0.88 meV, min. impr. -0.10 meV
#     hydro 2 p 1.4
#     hydro 5 s 6
#     hydro 5 g 9.2
#     hydro 3 d 2.5
#     hydro 6 h 12.4
#     hydro 5 d 8.2
#     hydro 4 f 40.8
#  Further functions that fell out of the optimization: -0.08 meV and below
#     hydro 6 p 0.45
#     hydro 4 f 0.1
