################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for Ga 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 f function to light settings to improve bulk properties of Ga-Br.
#
################################################################################
  species        Ga
#     global species definitions
    nucleus             31
    mass                69.723
#
    l_hartree           4
#
    cut_pot             3.5          1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         54 5.0
    radial_multiplier   1
    angular_grids       specified
      division   0.5103   50
      division   0.8880  110
      division   1.2009  194
      division   1.5000  302
#      division   1.7093  434
#      division   1.8791  590
#      division   1.9525  770
#      division   2.3801 1202
#      outer_grid  1202
      outer_grid  302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      4  s   2.
    valence      4  p   1.
    valence      3  d  10.
#     ion occupancy
    ion_occ      4  s   1.
    ion_occ      3  p   6.
    ion_occ      3  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: 1.85 A, 2.10 A, 2.45 A, 3.00 A, 4.00 A
#
################################################################################
#  "First tier" - improvements: -222.33 meV to -26.19 meV 
     hydro 2 p 1.2
     hydro 3 d 3.8
     hydro 4 f 6.8
     ionic 4 s auto
#  "Second tier" - improvements: -11.68 meV to -1.61 meV
#     hydro 5 g 10
#     hydro 4 p 3.6
#     hydro 4 f 13.2
#     hydro 6 h 14.4
#     hydro 4 d 5.2
#     hydro 1 s 0.45
#  "Third tier" - improvements: -0.64 meV to -0.15 meV
#     hydro 3 p 3.4
#     hydro 3 s 2.2
#     hydro 5 g 14
#     hydro 4 f 6.2
#     hydro 5 d 7.2
#  "Fourth tier"  -improvements: -0.12 meV and below
#     hydro 3 s 3.8
#     hydro 5 f 27.2
#     hydro 6 h 16
#     hydro 5 g 9.2
#     hydro 4 d 8.6
#     hydro 2 p 3.6  

