xc b86bpbe spin none charge 0 output_level MD_light xdm 0.89755141 0.85182223 relax_geometry bfgs 0.005 relax_unit_cell full k_grid 4 4 4 ################################################################################ # # 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 ################################################################################ # # 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 ################################################################################ # # 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 ################################################################################ # # 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