#########################################################################################
#
#  Volker Blum, FHI 2008 : Test run input file control.in for simple H2O
#
#########################################################################################
#
#  Physical model
#
  xc                 pbe
  spin               none
  relativistic       none
  charge             0.
  qmmm #
  compute_forces .true.
  final_forces_cleaned .false.
#
#  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
#
#  Save wavefunction
#
  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, 2007
#
#  Suggested "safe" defaults for O atom (to be pasted into control.in file)
#  All values have been tested for a non-relativistic, non-spinpolarized O2
#  molecule using the PW-LDA functional. Validity for PBE is expected.
#
#  WARNINGS:
#  (1) PLEASE test the integration grid / Hartree potential settings
#  before running any production calculations.
#  (2) The provided basis is accurate for O2 at
#  d[O-O]= ( 1.0 A, 1.208 A, 1.5 A, 2.0 A, 3.0 A). Test whether adjustments are needed
#  for high-precision calculations of any other structure.
#
################################################################################
# ChemShell uses lower-case letters, hope this is OK
  species        O
    nucleus             8
    basis_acc           1.0e-4
    cutoff_type         exp(1_x)_(1-x)2
    cut_pot             3.5  2.0  1.0
    cut_free_atom       finite 8.0
    logarithmic         0.00010000 100.00  1.0123
    radial_base         36 7.0
    radial_multiplier   2
     angular_grids specified
      division   0.4087  110
      division   0.5181  194
      division   0.6184  302
      outer_grid 302
    l_hartree         4
################################################################################
#
#  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).
#
#  Many basis functions are listed, but it is likely that the functions
#  after the "third tier" reflect small numerical adjustments only for a very
#  specific structure.
#
################################################################################
#  "First tier" - improvements: -699.05 meV to -49.91 meV
     hydro 2 p 1.8
     hydro 3 d 7.6
     hydro 3 s 6.4
#  "Second tier" - improvements: -30.97 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 9.4486
#     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

#  VB, Fritz-Haber Institut, 2007
#
#  Suggested "safe" defaults for H atom (to be pasted into control.in file)
#  All values have been tested for a non-relativistic H2 molecule using the
#  PW-LDA functional.
#
#  WARNINGS:
#  (1) PLEASE test the integration grid / Hartree potential settings
#  before running any production calculations.
#  (2) The provided basis was constructed using an average of H2 at
#  several distances d[H-H] of H2 (0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A).
#
################################################################################
  species        H
    nucleus             1
    basis_acc           1.0e-4
    cutoff_type         exp(1_x)_(1-x)2
    cut_pot             3.5  2.0  1.0
    cut_free_atom       finite 8.0
    logarithmic         0.00010000 100.00  1.0123
    radial_base         24 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.2783  110
      division   0.3822  194
      division   0.5626  302
      outer_grid  302
    l_hartree         4
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      1  s   1.
#     ion occupancy
    ion_occ      1  s   0.5
################################################################################
#
#  Suggested additional basis functions. For production calculations,
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
################################################################################
#  "First tier" - improvements: -1014.90 meV to -62.69 meV
     hydro 2 s 2.1
     hydro 2 p 3.5
#  "Second tier" - improvements: -12.89 meV to -1.83 meV
#     hydro 1 s 0.85
#     hydro 2 p 3.7
#     hydro 2 s 1.2
#     hydro 3 d 7
#  "Third tier" - improvements: -0.25 meV to -0.12 meV
#     hydro 4 f 11.2
#     hydro 3 p 4.8
#     hydro 4 d 9
#     hydro 3 s 3.2

