#########################################################################################
#
# Andrew Logsdail, FHI 2008 : Test run input file control.in for simple H21O
#
#########################################################################################
#
#  Physical model
#
  xc                 blyp 
  spin               none
  relativistic       none
  compute_forces .true.
  final_forces_cleaned .false.
  qmmm
#
#  SCF convergence
# 
  occupation_type    gaussian 0.01
  mixer              pulay
    n_max_pulay        10
    charge_mix_param   0.5   
  sc_accuracy_rho    1E-5
  sc_accuracy_eev    1E-3
  sc_accuracy_etot   1E-6
  sc_accuracy_forces 1E-4
  sc_iter_limit      100
#
#  Restart
#
  elsi_restart read_and_write 10
#
#  Relaxation
#
#  relax_geometry   bfgs 1.e-3
#
#  Output options
#
#  output mulliken
#  output Hirshfeld
#  output dipole

################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for Mg atom (to be pasted into control.in file)
#  Be sure to double-check any results obtained with these settings for post-processing,
#  e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
  species        bq_Mg2_e
#     global species definitions
    nucleus             12
    mass                24.3050
#
# PSP

    pseudo              mg.cpi
    pp_charge           2.0
    pp_local_component  1 
    nonlinear_core      .false.
    include_min_basis   .false.

#
#
    l_hartree           4
#
    cut_pot             4.0          1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         40 5.5
    radial_multiplier   1
    angular_grids       specified
      division   0.7029   50
      division   0.9689  110
      division   1.1879  194
      division   1.3129  302
#      division   1.4867  434
#      division   1.6018  590
#      division   1.8611  770
#      division   1.9576  974
#      division   2.2261 1202
#      outer_grid   974
      outer_grid   302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      2  p   6.
#     ion occupancy
    ion_occ      2  s   2.
    ion_occ      2  p   6.

################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      2  p   6.
#     ion occupancy
    ion_occ      2  s   2.
    ion_occ      2  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: 2.125 A, 2.375 A, 2.875 A, 3.375 A, 4.5 A
#
################################################################################
#  "First tier" - improvements: -230.76 meV to -21.94 meV
     hydro 2 p 1.5
     ionic 3 d auto
     hydro 3 s 2.4
#  "Second tier" - improvements: -5.43 meV to -1.64 meV
#     hydro 4 f 4.3
#     hydro 2 p 3.4
#     hydro 4 s 11.2
#     hydro 3 d 6.2
#  "Third tier" - improvements: -0.92 meV to -0.22 meV
#     hydro 2 s 0.6
#     hydro 3 p 4.8
#     hydro 4 f 7.4
#     hydro 5 g 6.6
#     hydro 2 p 1.6
#     hydro 3 d 1.8
#  "Fourth tier" - improvements: -0.09 meV to -0.05 meV
#     hydro 4 p 0.45
#     hydro 5 g 10.4
#     hydro 2 s 12.4
#     hydro 4 d 1.7
#
################################################################################
  species        Emptium
#     global species definitions, based on He
    nucleus             2
    mass                4.002602
#
    l_hartree           4
    include_min_basis   .false.
#
    cut_pot             3.5  1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         27 5.0
    radial_multiplier   1
    angular_grids       specified
      division   0.3349  110
      division   0.4719  194
      division   0.5352  302
#      division   1.8809  770
#      outer_grid    770
      outer_grid    302
################################################################################
#     valence basis states
    valence      1  s   2.
################################################################################

################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for O atom (to be pasted into control.in file)
#  Be sure to double-check any results obtained with these settings for post-processing,
#  e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
  species        O1
#     global species definitions
    nucleus             8
    mass                15.9994
#
    l_hartree           4
#
    cut_pot             3.5  1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         36 5.0
    radial_multiplier   1
     angular_grids specified
      division   0.2659   50
      division   0.4451  110
      division   0.6052  194
      division   0.7543  302
#      division   0.8014  434
#      division   0.8507  590
#      division   0.8762  770
#      division   0.9023  974
#      division   1.2339 1202
#      outer_grid 974
      outer_grid 302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   4.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   3.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
#  "First tier" - improvements: -699.05 meV to -159.38 meV
     hydro 2 p 1.8
     hydro 3 d 7.6
     hydro 3 s 6.4
#  "Second tier" - improvements: -49.91 meV to -5.39 meV
#     hydro 4 f 11.6
#     hydro 3 p 6.2
#     hydro 3 d 5.6
#     hydro 5 g 17.6
#     hydro 1 s 0.75
#  "Third tier" - improvements: -2.83 meV to -0.50 meV
#     ionic 2 p auto
#     hydro 4 f 10.8
#     hydro 4 d 4.7
#     hydro 2 s 6.8
#  "Fourth tier" - improvements: -0.40 meV to -0.12 meV
#     hydro 3 p 5
#     hydro 3 s 3.3
#     hydro 5 g 15.6
#     hydro 4 f 17.6
#     hydro 4 d 14
# Further basis functions - -0.08 meV and below
#     hydro 3 s 2.1
#     hydro 4 d 11.6
#     hydro 3 p 16
#     hydro 2 s 17.2
################################################################################
#
#  FHI-aims code project
#  VB, Fritz-Haber Institut, 2009
#
#  Suggested "light" defaults for Mg atom (to be pasted into control.in file)
#  Be sure to double-check any results obtained with these settings for post-processing,
#  e.g., with the "tight" defaults and larger basis sets.
#
################################################################################
  species        Mg1
#     global species definitions
    nucleus             12
    mass                24.3050
#
    l_hartree           4
#
    cut_pot             4.0          1.5  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         40 5.5
    radial_multiplier   1
    angular_grids       specified
      division   0.7029   50
      division   0.9689  110
      division   1.1879  194
      division   1.3129  302
#      division   1.4867  434
#      division   1.6018  590
#      division   1.8611  770
#      division   1.9576  974
#      division   2.2261 1202
#      outer_grid   974
      outer_grid   302
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      2  p   6.
#     ion occupancy
    ion_occ      2  s   2.
    ion_occ      2  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: 2.125 A, 2.375 A, 2.875 A, 3.375 A, 4.5 A
#
################################################################################
#  "First tier" - improvements: -230.76 meV to -21.94 meV
     hydro 2 p 1.5
     ionic 3 d auto
     hydro 3 s 2.4
#  "Second tier" - improvements: -5.43 meV to -1.64 meV
#     hydro 4 f 4.3
#     hydro 2 p 3.4
#     hydro 4 s 11.2
#     hydro 3 d 6.2
#  "Third tier" - improvements: -0.92 meV to -0.22 meV
#     hydro 2 s 0.6
#     hydro 3 p 4.8
#     hydro 4 f 7.4
#     hydro 5 g 6.6
#     hydro 2 p 1.6
#     hydro 3 d 1.8
#  "Fourth tier" - improvements: -0.09 meV to -0.05 meV
#     hydro 4 p 0.45
#     hydro 5 g 10.4
#     hydro 2 s 12.4
#     hydro 4 d 1.7
