################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Rb atom (to be pasted into control.in file)
#
#  The onset of the cutoff pot'l is set to 6 A by default, because the neutral
#  Rb atom is a large atom. However, this is very expensive. The radius should be
#  much smaller in real-world situations, where Rb will be ionic. Please check 
#  and reduce the cutoff radius explicitly.
#
#  2016/03/28 Added single d function from tier 2 to default settings; significant
#             improvement in Delta project.
#
################################################################################
  species          Rb
#     global species definitions
    nucleus        37
    mass           85.4678
#
    l_hartree      6
#
    cut_pot        6.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    57  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.1250  110
      division   0.9394  194
      division   1.1230  302
      division   1.2051  434
#      division   1.2929  590
#      division   1.3869  770
#      division   7.0005  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      5  s   1.
    valence      4  p   6.
    valence      3  d  10.
#     ion occupancy
    ion_occ      5  s   0.
    ion_occ      4  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: 2.45, 3.00, 4.00, 5.00 A
#
################################################################################
#  "First tier" - improvements: -104.04 meV to -9.25 meV
     hydro 3 d 4.5
     hydro 3 p 2.5
     hydro 4 f 6.6
     hydro 4 s 2.9
#  "Second tier" - improvements: -4.35 meV to -0.89 meV
     ionic 4 d auto
#     hydro 5 g 9.2
#     hydro 2 s 2.4
#     hydro 5 p 8
#  "Third tier" - improvements: -0.76 meV to -0.13 meV
#     hydro 4 d 7.6
#     hydro 4 f 4.2
#     hydro 4 f 18
#     hydro 6 h 12.8
#     hydro 4 p 2.9
#     hydro 1 s 0.4
#  "Fourth tier" - improvements: -0.07 meV and lower.
#     hydro 5 g 6.2
#     hydro 2 s 1.1
#     hydro 5 d 9.2
