################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2010
#
#  Suggested "light" defaults for Ni 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.
#
#  2020/09/15 Added 4 p ionic function from tier 2 to default to improve description of
#             bulk Ni in "light".
#
################################################################################
  species        Ni
#     global species definitions
    nucleus             28
    mass                58.6934
#
    l_hartree           4
#
    cut_pot             3.5          1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         52 5.0
    radial_multiplier   1
    angular_grids       specified
      division   0.4449   50
      division   0.8232  110
      division   1.1299  194
      division   1.4513  302
#      division   1.6613  434
#      division   1.8317  590
#      division   1.9829  770
#      division   2.0231  974
#      division   2.4367 1202
      outer_grid  302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      4  s   2.
    valence      3  p   6.
    valence      3  d   8.
#     ion occupancy
    ion_occ      4  s   1.
    ion_occ      3  p   6.
    ion_occ      3  d   7.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.65 A, 2.00 A, 2.50 A, 3.00 A, 4.00 A
#
################################################################################
#  "First tier" - improvements: -123.08 meV to -11.61 meV 
     hydro 3 p 6
     hydro 4 f 9
#     hydro 5 g 12.4
     hydro 3 d 5.2
     ionic 4 s auto
#  "Second tier" - improvements: -6.71 meV to -1.07 meV
     ionic 4 p auto
#     hydro 4 d 6
#     hydro 6 h 18
#     hydro 4 f 9.4
#     hydro 4 f 16.4
#     hydro 1 s 0.75
#  "Third tier" - improvements: -0.57 meV to -0.07 meV
#     hydro 4 p 18.4
#     hydro 4 d 8
#     hydro 5 g 13.2
#     hydro 5 f 8.4
#     hydro 6 h 16.8
#     hydro 4 s 4.4
#  Further functions: improvements -0.07 meV and below
#     hydro 5 f 16.8
#     hydro 4 p 10

