################################################################################
#
#  FHI-aims code project
#  Volker Blum, Maria Dragoumi, Sebastian Kokott 2020
#
#  Suggested "intermediate" defaults for Ca atom (to be pasted into control.in file)
#  For Ca, these settings are identical to "tight" settings, to remain analogous
#  to intermediate settings for K (neighboring element) and Mg (one group up).
#  An "intermediate" settings file is currently only provided for convenience.
#
################################################################################
  species        Ca
#     global species definitions
    nucleus             20
    mass                40.078
#
    l_hartree           6
#
    cut_pot             5.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         47 7.0
    radial_multiplier   2
    angular_grids       specified
     division   0.5361  110
     division   0.7866  194
     division   0.9689  302
     division   1.0269  434
#     division   1.2909  590
#     division   1.3280  770
#     division   1.4872  974
#     outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
#  Note: Ca+ ionic basis functions perform better than Ca2+ ionic
#  basis functions for the neutral Ca dimer. This is why they are used here.
#
################################################################################
#     valence basis states
    valence      4  s   2.
    valence      3  p   6.
#     ion occupancy
    ion_occ      4  s   1.
    ion_occ      3  p   6.
################################################################################
#
#  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 A, 3.0 A, 3.5 A, 4.0 A, 5.0 A
#
#  Ca appears to require two d functions in tier 1, because the atomic configuration
#  does not provide a 3d valence function.
#
################################################################################
#  "First tier" - improvements: -486.29 meV to -11.73 meV
     ionic 3 d auto
     ionic 4 p auto
     hydro 3 d 2.3
     hydro 4 f 4.8
     ionic 4 s auto
#  "Second tier" - improvements: -6.34 meV to -0.27 meV
#     hydro 5 g 6.8
#     hydro 3 p 3.8
#     hydro 6 h 10.4
#     hydro 1 s 0.55
#     hydro 5 f 9.2
#     hydro 5 p 3.3
#     hydro 4 d 5    
#  "Third tier" - improvements: -0.18 meV to -0.06 meV
#     hydro 5 p 5.4  
#     hydro 5 f 5
#     hydro 5 s 4.6
#     hydro 2 p 4.2
#     hydro 5 g 9.8
#     hydro 4 d 5.2
#  Two extra functions (no real "tier") - improvements: -0.07 meV, -0.05 meV
#     hydro 4 f 8.8
#     hydro 2 p 1.2
################################################################################
#
# 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
