#######################################
xc                                 pbe0
many_body_dispersion
charge	Qmol

cpu_consistency_threshold     1e-8

#######SCF Accuracy####################
sc_accuracy_etot                   1e-06
sc_accuracy_eev                    1E-5
sc_accuracy_rho                    1e-06
sc_accuracy_forces                 1E-5
sc_iter_limit                      1000

KS_method                          parallel
partition_type                     stratmann_smoother

compute_forces           .true.
final_forces_cleaned     .true.

output                   dipole
output                   quadrupole

#######Relaxation######################
#relax_geometry                     bfgs 1E-4
#restart_relaxations .true.


#===============================================================================

################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for C atom (to be pasted into control.in file)
#
################################################################################
  species        C
#     global species definitions
    nucleus             6
    mass                12.0107
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         34 7.0
    radial_multiplier   2
    angular_grids specified
      division   0.2187   50
      division   0.4416  110
      division   0.6335  194
      division   0.7727  302
      division   0.8772  434
#      division   0.9334  590
#      division   0.9924  770
#      division   1.0230  974
#      division   1.5020 1202
#     outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   2.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   1.
################################################################################
#
#  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, 1.25 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
#  "First tier" - improvements: -1214.57 meV to -155.61 meV
     hydro 2 p 1.7
     hydro 3 d 6
     hydro 2 s 4.9
#  "Second tier" - improvements: -67.75 meV to -5.23 meV
     hydro 4 f 9.8
     hydro 3 p 5.2
     hydro 3 s 4.3
     hydro 5 g 14.4
     hydro 3 d 6.2
#  "Third tier" - improvements: -2.43 meV to -0.60 meV
#     hydro 2 p 5.6
#     hydro 2 s 1.4
#     hydro 3 d 4.9
#     hydro 4 f 11.2
#  "Fourth tier" - improvements: -0.39 meV to -0.18 meV
#     hydro 2 p 2.1
#     hydro 5 g 16.4
#     hydro 4 d 13.2
#     hydro 3 s 13.6
#     hydro 4 f 17.6
#  Further basis functions - improvements: -0.08 meV and below
#     hydro 3 s 2
#     hydro 3 p 6
#     hydro 4 d 20
################################################################################
#
# 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
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for H atom (to be pasted into control.in file)
#
################################################################################
  species        H
#     global species definitions
    nucleus             1
    mass                1.00794
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#     
    radial_base         24 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.1930   50
      division   0.3175  110
      division   0.4293  194
      division   0.5066  302
      division   0.5626  434
#      division   0.5922  590
#      division   0.6227  974
#      division   0.6868 1202
#      outer_grid  770
      outer_grid  434
################################################################################
#
#  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).
#
#  Basis constructed for dimers: 0.5 A, 0.7 A, 1.0 A, 1.5 A, 2.5 A
#
################################################################################
#  "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
################################################################################
#
# 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

################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for O atom (to be pasted into control.in file)
#
################################################################################
  species        O
#     global species definitions
    nucleus             8
    mass                15.9994
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         36 7.0
    radial_multiplier   2
     angular_grids specified
      division   0.1817   50
      division   0.3417  110
      division   0.4949  194
      division   0.6251  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  434
################################################################################
#
#  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
################################################################################
#
# 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
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for N atom (to be pasted into control.in file)
#
################################################################################
  species        N
#     global species definitions
    nucleus             7
    mass                14.0067
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         35 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.1841   50
      division   0.3514  110
      division   0.5126  194
      division   0.6292  302
      division   0.6939  434
#      division   0.7396  590
#      division   0.7632  770
#      division   0.8122  974
#      division   1.1604 1202
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   3.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   2.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.0 A, 1.1 A, 1.5 A, 2.0 A, 3.0 A
#
################################################################################
#  "First tier" - improvements: -1193.42 meV to -220.60 meV
     hydro 2 p 1.8
     hydro 3 d 6.8
     hydro 3 s 5.8
#  "Second tier" - improvements: -80.21 meV to -6.86 meV
     hydro 4 f 10.8
     hydro 3 p 5.8
     hydro 1 s 0.8
     hydro 5 g 16
     hydro 3 d 4.9
#  "Third tier" - improvements: -4.29 meV to -0.53 meV
#     hydro 3 s 16
#     ionic 2 p auto
#     hydro 3 d 6.6
#     hydro 4 f 11.6
#  "Fourth tier" - improvements: -0.75 meV to -0.25 meV
#     hydro 2 p 4.5
#     hydro 2 s 2.4
#     hydro 5 g 14.4
#     hydro 4 d 14.4
#     hydro 4 f 16.8
# Further basis functions - -0.21 meV and below
#     hydro 3 p 14.8
#     hydro 3 s 4.4
#     hydro 3 d 19.6
#     hydro 5 g 12.8
################################################################################
#
# 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
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for S atom (to be pasted into control.in file)
#
#  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec: 
#     d and g functions of tier 2 now enabled by default.
#
################################################################################
  species        S
#     global species definitions
    nucleus             16
    mass                32.065
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         44 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.4665  110
      division   0.5810  194
      division   0.7139  302
      division   0.8274  434
#      division   0.9105  590
#      division   1.0975  770
#      division   1.2028  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   4.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  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: 1.6 A, 1.9 A, 2.5 A, 3.25 A, 4.0 A
#
################################################################################
#  "First tier" - improvements: -652.81 meV to -45.53 meV
     ionic 3 d auto
     hydro 2 p 1.8
     hydro 4 f 7
     ionic 3 s auto
#  "Second tier" - improvements: -30.20 meV to -1.74 meV
     hydro 4 d 6.2
     hydro 5 g 10.8
#     hydro 4 p 4.9
#     hydro 5 f 10
#     hydro 1 s 0.8
#  "Third tier" - improvements: -1.04 meV to -0.20 meV
#     hydro 3 d 3.9
#     hydro 3 d 2.7
#     hydro 5 g 12
#     hydro 4 p 10.4
#     hydro 5 f 12.4
#     hydro 2 s 1.9
#  "Fourth tier" - improvements: -0.35 meV to -0.06 meV
#     hydro 4 d 10.4
#     hydro 4 p 7.2
#     hydro 4 d 10
#     hydro 5 g 19.2
#     hydro 4 s 12

################################################################################
#
# 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
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for Cl atom (to be pasted into control.in file)
#
#  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec: 
#     d function of tier 2 now enabled by default.
#
################################################################################
  species        Cl
#     global species definitions
    nucleus             17
    mass                35.453
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         45 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.4412  110
      division   0.5489  194
      division   0.6734  302
      division   0.7794  434
#      division   0.9402  590
#      division   1.0779  770
#      division   1.1792  974
#      outer_grid  974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   5.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  p   4.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.65 A, 2.0 A, 2.5 A, 3.25 A, 4.0 A
#
################################################################################
#  "First tier" - improvements: -429.57 meV to -15.03 meV
     ionic 3 d auto
     hydro 2 p 1.9
     hydro 4 f 7.4
     ionic 3 s auto
     hydro 5 g 10.4
#  "Second tier" - improvements: -7.84 meV to -0.48 meV
     hydro 3 d 3.3
#     hydro 5 f 9.8
#     hydro 1 s 0.75
#     hydro 5 g 11.2
#     hydro 4 p 10.4
#  "Third tier" - improvements: -1.00 meV to -0.12 meV
#     hydro 4 d 12.8
#     hydro 4 f 4.6
#     hydro 4 d 10.8
#     hydro 2 s 1.8
#     hydro 3 p 3
#  Further functions that fell out - improvements: -0.10 meV and below
#     hydro 5 f 14.4
#     hydro 4 s 12.8
#     hydro 3 d 11.6
#     hydro 4 s 4.1
################################################################################
#
# 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
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2009
#
#  Suggested "tight" defaults for F atom (to be pasted into control.in file)
#
################################################################################
  species        F
#     global species definitions
    nucleus             9
    mass                18.9984032
#
    l_hartree           6
#
    cut_pot             4.0  2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         37 7.0
    radial_multiplier   2
    angular_grids specified 
      division   0.4014  110
      division   0.5291  194
      division   0.6019  302
      division   0.6814  434
#      division   0.7989  590
#      division   0.8965  770
#      division   1.3427  974
#      outer_grid   974
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      2  s   2.
    valence      2  p   5.
#     ion occupancy
    ion_occ      2  s   1.
    ion_occ      2  p   4.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.2 A, 1.418 A, 1.75 A, 2.25 A, 3.25 A
#
################################################################################
#  "First tier" - improvements: -149.44 meV to -45.88 meV
     hydro 2 p 1.7
     hydro 3 d 7.4
     hydro 3 s 6.8
#  "Second tier" - improvements: -12.96 meV to -1.56 meV
     hydro 4 f 11.2
     ionic 2 p auto
     hydro 1 s 0.75
     hydro 4 d 8.8
     hydro 5 g 16.8
#  "Third tier" - improvements: -0.58 meV to -0.05 meV
#     hydro 3 p 6.2
#     hydro 3 s 3.2
#     hydro 4 f 9.6
#     hydro 3 s 19.6
#     hydro 4 d 8.6
#     hydro 5 g 14.4
# Further basis functions: -0.05 meV and below
#     hydro 3 p 4.2
################################################################################
#
# 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
################################################################################
#
#  FHI-aims code project
# Volker Blum, Fritz Haber Institute Berlin, 2010
#
#  Suggested "tight" defaults for P atom (to be pasted into control.in file)
#
#  Revised Jan 04, 2011, following tests (SiC) done by Lydia Nemec: 
#     d function of tier 2 now enabled by default.
#
################################################################################
  species        P
#     global species definitions
    nucleus             15
    mass                30.973762
#
    l_hartree           6
#
    cut_pot             4.0          2.0  1.0
    basis_dep_cutoff    1e-4
#
    radial_base         43 7.0
    radial_multiplier   2
    angular_grids       specified
      division   0.2995   50
      division   0.5998  110
      division   0.9240  194
      division   1.0921  302
      division   1.2863  434
#      division   1.3165  590
#      division   1.4113  770
#      division   1.5128  974
#      division   2.4980 1202
      outer_grid  434
################################################################################
#
#  Definition of "minimal" basis
#
################################################################################
#     valence basis states
    valence      3  s   2.
    valence      3  p   3.
#     ion occupancy
    ion_occ      3  s   1.
    ion_occ      3  p   2.
################################################################################
#
#  Suggested additional basis functions. For production calculations, 
#  uncomment them one after another (the most important basis functions are
#  listed first).
#
#  Constructed for dimers: 1.625 A, 1.875 A, 2.5 A, 3.25 A, 4.0 A
#
################################################################################
#  "First tier" - improvements: -726.20 meV to -35.91 meV
     ionic 3 d auto
     ionic 3 p auto
     hydro 4 f 6.2
     hydro 5 g 8.6
     ionic 3 s auto
#  "Second tier" - improvements: -16.02 meV to -1.71 meV
     hydro 4 d 6.2
#     hydro 4 p 9.2
#     hydro 5 f 9.8
#     hydro 1 s 0.7
#     hydro 5 g 13.2
#  "Third tier" - improvements: -1.82 meV to -0.20 meV
#     hydro 3 p 2.5
#     hydro 4 d 6.4
#     hydro 5 f 11.2
#     hydro 2 s 1.5
#  "Fourth tier" - improvements: -0.91 meV to -0.17 meV
#     hydro 3 d 16.8
#     hydro 5 g 18
#     hydro 4 p 4.5
#     hydro 3 s 2.1
#  Further basis functions that fell out of the optimization - < -0.09 meV
#     hydro 4 p 10.4
#     hydro 4 d 17.6
#     hydro 4 s 11.2
################################################################################
#
# 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
