################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Sm atom (to be pasted into control.in file)
#
################################################################################
  species          Sm
#     global species definitions
    nucleus        62
    mass           150.36
#
    l_hartree      6
#
    cut_pot        4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    67  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.0906  110
      division   0.1284  194
      division   0.6960  302
      division   0.8074  434
#      division   0.9141  590
#      division   1.0120  770
#      division   3.0660  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      6  s   2.
    valence      5  p   6.
    valence      5  d   0.
    valence      4  f   6.
#     ion occupancy
    ion_occ      6  s   1.
    ion_occ      5  p   6.
    ion_occ      5  d   0.
    ion_occ      4  f   5.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.775, 2.05, 2.5, 3.25, 4.25 AA
#
################################################################################
#
#  Necessary addition to the minimal basis
   confined 5 d  auto
#  "First tier" - improvements: -1400.30 meV to -23.60 meV
     hydro 3 d 5.2
     hydro 5 g 11.6
     hydro 4 f 7.8
     hydro 2 p 1.4
     ionic 6 s auto 
#  "Second tier" - improvements: -86.29 meV to -2.11 meV
#     hydro 4 f 4.4
#     hydro 6 h 16
#     hydro 4 d 3.4
#     hydro 5 g 8.8
#     hydro 4 d 14.8
#     hydro 2 p 2.2
#     hydro 5 s 5.6 
#  "Third tier" - max. impr. -6.41 meV, min. impr. -??? meV
#     hydro 5 g 25.2
#     hydro 5 f 10.4
#     hydro 6 h 14
#     hydro 5 p 5.6
#     hydro 4 f 15.6
#     hydro 6 d 18.4
#     hydro 5 s 7.6 
#  Further functions - impr. -0.67 meV and below
#     hydro 4 f 6.2  
#     hydro 3 d 1.8  
#     hydro 5 p 12   
