################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Nd atom (to be pasted into control.in file)
#
################################################################################
  species          Nd
#     global species definitions
    nucleus        60
    mass           144.242
#
    l_hartree      6
#
    cut_pot        4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    66  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.0851  110
      division   0.1329  194
      division   0.6933  302
      division   0.8063  434
#      division   0.9338  590
#      division   1.0141  770
#      division   3.0511  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   4.
#     ion occupancy
    ion_occ      6  s   1.
    ion_occ      5  p   6.
    ion_occ      5  d   0.
    ion_occ      4  f   3.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.80, 2.125, 2.625, 3.375, 4.5 AA
#
################################################################################
#
#  Necessary addition to the minimal basis
   confined 5 d  auto
#  "First tier" - improvements: -1427.83 meV to -28.23 meV
     hydro 3 d 5
     hydro 5 g 11.2
     hydro 4 f 7.6
     hydro 2 p 1.4
     hydro 3 s 2.6 
#  "Second tier" - improvements: -101.28 meV to -4.95 meV
#     hydro 4 f 4.3
#     hydro 6 h 15.6
#     hydro 3 d 3
#     hydro 2 p 2
#     hydro 5 g 8.6
#     hydro 4 s 3.6
#  "Third tier" - max. impr. -12.66 meV, min. impr. -0.43 meV
#     hydro 4 d 14
#     hydro 6 h 12.4
#     hydro 4 f 6.6
#     hydro 5 g 24.8
#     ionic 6 p auto
#     hydro 1 s 0.75   
#  "Fourth tier" - max. impr. -1.31 meV, min. impr. -0.39 meV
#     hydro 6 d 18.8
#     hydro 5 f 16
#     hydro 4 p 6
#     hydro 5 g 4.9
#     hydro 3 d 4.2
#     hydro 6 h 16
#     hydro 5 g 12
#     hydro 4 s 6.8
