################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Sr atom (to be pasted into control.in file)
#
#  2016/03/28 Added "g" function from tier 2 to default basis set (noticeable
#             improvement in Delta Project)
#
#  2018/01/30 Increased the cut_pot radius for "tight" to 6.0 AA to be consistent
#             with Rb, Cs, Ba. This is a VERY large value and will make especially
#             hybrid functional calculations very costly. However, our data for
#             neutral Sr containing systems support this value (it's just a big atom).
#             Consider reducing the cut_pot value for ionic bonding situations,
#             which could be entirely justified (see intermediate settings).
#
################################################################################
  species          Sr
#     global species definitions
    nucleus        38
    mass           87.62
#
    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   0.6981  110
      division   0.9394  194
      division   1.1230  302
      division   1.2482  434
#      division   1.3391  590
#      division   1.4365  770
#      division   7.0005  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      5  s   2.
    valence      4  p   6.
    valence      3  d  10.
#     ion occupancy
    ion_occ      5  s   1.
    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: 2.75, 3.50, 4.40, 5.00 A
#
################################################################################
#  "First tier" - improvements: -289.57 meV to -14.02 meV
     ionic 4 d auto
     ionic 5 p auto
     hydro 4 f 5.6
     ionic 5 s auto
#  "Second tier" - improvements: -4.95 meV to -0.45 meV
     hydro 5 g 7.4
#     hydro 4 d 4.4
#     hydro 3 p 3.3
#     hydro 6 h 10.4
#     hydro 5 s 4.9
#     hydro 5 f 13.2
#  "Third tier" - improvements: -0.38 meV to -0.11 meV
#     hydro 6 p 4.8
#     hydro 5 f 6
#     hydro 2 p 1.2
#     hydro 1 s 0.55
#     hydro 5 d 3.6   
#  "Fourth tier" - improvements: -0.12 meV and lower.
#     hydro 5 p 5.2
#     hydro 4 f 14.8
#     hydro 5 g 7.6
#     hydro 4 p 4.5
#     hydro 5 d 5.4
#     hydro 6 s 6.8   
