################################################################################
#
#  FHI-aims code project
#  Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" 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           6
#
    cut_pot             5.0  2.0  1.0
    basis_dep_cutoff    1e-4
#     
    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  434
################################################################################
#
#  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


################################################################################
#
# For methods that use the localized form of the "resolution of identity" for
# the two-electron Coulomb operator (RI_method LVL), particularly Hartree-Fock and
# hybrid density functional calculations, the highest accuracy can be obtained by
# uncommenting the line beginning with "for_aux"  below, thus adding an extra g radial
# function to the construction of the product basis set for the expansion.
# See Ref. New J. Phys. 17, 093020 (2015) for more information, particularly Figs. 1 and 6.
#
################################################################################
#
# for_aux hydro 5 g 6.0
