################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2007
#
#  Suggested "safe" defaults for Li atom (to be pasted into control.in file)
#
#  2016/03/22: Increased cutoff radius to 5.0 AA (Xinguo Ren, Aug 15, 2015)
#
################################################################################
  species        Li
#     global species definitions
    nucleus             3
    mass                6.941
#
    l_hartree           8
#
    cut_pot             5.0  2.0  1.0
    basis_dep_cutoff    0.d0
#     
    radial_base         29 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.4484  110
      division   0.5659  194
      division   0.6315  302
      division   0.6662  434
      division   0.8186  590
#      division   0.9037  770
#      division   6.2760  974
#      outer_grid   974
      outer_grid   590
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   1.
#     ion occupancy
    ion_occ      1  s   2.
################################################################################
#
#  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 A, 2.25 A, 2.75 A, 3.50 A, 4.50 A
#
################################################################################
#  "First tier" - improvements: -189.23 meV to -6.35 meV
     hydro 2 p 1.6
     hydro 2 s 2
     hydro 3 d 2.6
#  "Second tier" - improvements: -4.69 meV to -0.41 meV
     hydro 3 p 4.6
     hydro 2 p 1.8
     hydro 3 s 6.2
     hydro 4 d 4.7
     hydro 4 f 4.1
#  "Third tier" - improvements: -0.20 meV to -0.15 meV
#     hydro 4 d 0.95
#     hydro 3 p 6.2
#     hydro 3 s 1.7
#  Further functions, listed for completeness
#     VB: The following functions are only listed for completeness; test very
#         carefully before any kind of production use. From the point of view 
#         of the basis construction, their main role is to fill up space, 
#         and they are solely determined by the location of the cutoff potential.
#     hydro 3 p 0.1  # -0.15 meV
#     hydro 4 d 5    # -0.12 meV
#     hydro 4 f 0.1  # -0.14 meV
#     hydro 5 g 0.1  # -0.06 meV


