################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Yb atom (to be pasted into control.in file)
#
################################################################################
  species          Yb
#     global species definitions
    nucleus        70
    mass           173.04
#
    l_hartree      6
#
    cut_pot        4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base    70  7.0
    radial_multiplier  2
    angular_grids specified
      division   0.1305  110
      division   0.8949  194
      division   1.1509  302
      division   1.2665  434
#      division   1.3413  590
#      division   1.4207  770
#      division   7.7895  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  14.
#     ion occupancy
    ion_occ      6  s   1.
    ion_occ      5  p   6.
    ion_occ      5  d   0.
    ion_occ      4  f  13.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 2.5, 3.0, 3.5, 4.1, 5.0 AA
#
################################################################################
#
#  Necessary addition to the minimal basis
   confined 5 d  auto
#  "First tier" - improvements: -11.877 meV to -8.92 meV
     hydro 2 p 1
     hydro 3 d 1.6
     hydro 4 f 5.6
     hydro 5 g 8.4
     hydro 4 s 4.2 
#  "Second tier" - improvements: -11.70 meV to -0.33 meV
#     hydro 3 p 3.2
#     hydro 6 h 11.2
#     ionic 5 d auto
#     hydro 4 f 3.4
#     hydro 5 g 19.2
#     hydro 1 s 0.35  
#  "Third tier" - max. impr. -0.41 meV, min. impr. -0.11 meV
#     hydro 5 f 10
#     hydro 5 g 5.6
#     hydro 5 p 4.7
#     hydro 6 h 9.2
#     hydro 6 d 6.6  
#     hydro 1 s 4.4  
#  Further functions: -0.28 meV and below
#     hydro 4 p 9.2  
#     hydro 6 s 6.6  
