################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Se atom (to be pasted into control.in file)
#
#  2020/09/15 Added g function to "tight" settings, since this creates truly "tight"
#             but not overly tight defaults. See "intermediate" settings for the past
#             "tight" settings, which are still very reliable. Consider "intermediate"
#             for hybrid functionals, for example.
#
################################################################################
  species        Se
#     global species definitions
    nucleus             34
    mass                78.96
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         55 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.0830  110
      division   0.1357  194
      division   0.7377  302
      division   0.8610  434
#      division   0.9640  590
#      division   1.0773  770
#      division   2.5539  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      4  s   2.
    valence      4  p   4.
    valence      3  d  10.
#     ion occupancy
    ion_occ      4  s   1.
    ion_occ      4  p   3.
    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, 2.15 A, 2.50 A, 3.00 A, 4.00 A
#
################################################################################
#  "First tier" - improvements: -336.21 meV to -36.85 meV 
     hydro 3 d 4.3
     hydro 2 p 1.6
     hydro 4 f 7.2
     ionic 4 s auto
#  "Second tier" - improvements: -14.39 meV to -1.49 meV
     hydro 5 g 10.4  
#     hydro 4 p 4.5
#     hydro 4 d 6.2
#     hydro 4 f 11.2
#     hydro 1 s 0.65
#     hydro 6 h 15.2
#  "Third tier" - improvements: -0.46 meV and below
#     hydro 5 g 14.4
#     ionic 4 d auto
#     hydro 4 f 22.4
#     hydro 5 f 7.4
#     hydro 5 p 8
#     hydro 5 s 9.4    
#  "Fourth tier" - improvements: -0.12 meV and below
#     hydro 5 d 11.6
#     hydro 6 h 18
#     hydro 4 p 4
#     hydro 5 f 16
#     hydro 4 s 3.9    


