## Valence + conduction states ## num_wann = 36 num_bands = 250 dis_froz_max = -3.50 dis_win_max = 4.90 dis_num_iter = 2000 num_iter = 2000 conv_tol = 1e-12 conv_window = 10 guiding_centres = true length_unit = bohr num_print_cycles = 100 num_guide_cycles = 100 iprint = 2 num_valence_bands = 30 num_elec_per_state = 2 write_proj = true translate_home_cell = true write_xyz = true write_vdw_data = true mp_grid : 1 1 1 gamma_only : true begin kpoints 0.0000 0.0000 0.0000 end kpoints begin unit_cell_cart bohr 30.00000000000000 0.000000000000000 0.000000000000000 -15.000000000000000 25.98076211353315940291 0.000000000000000 0.000000000000000 0.000000000000000 60.00000000000000 end_unit_cell_cart begin atoms_cart Bohr C 15.628439779 15.000000000 15.00 C 14.309410418 17.284679795 15.00 C 11.671351697 17.284679795 15.00 C 10.352322336 15.000000000 15.00 C 11.671351697 12.715320205 15.00 C 14.309410418 12.715320205 15.00 H 17.675013988 15.000000000 15.00 H 15.333642386 19.057243606 15.00 H 10.647119729 19.057243606 15.00 H 8.305748128 15.000000000 15.00 H 10.647119729 10.942756393 15.00 H 15.333642386 10.942756393 15.00 C 15.628439779 15.000000000 23 C 14.309410418 17.284679795 23 C 11.671351697 17.284679795 23 C 10.352322336 15.000000000 23 C 11.671351697 12.715320205 23 C 14.309410418 12.715320205 23 H 17.675013988 15.000000000 23 H 15.333642386 19.057243606 23 H 10.647119729 19.057243606 23 H 8.305748128 15.000000000 23 H 10.647119729 10.942756393 23 H 15.333642386 10.942756393 23 end atoms_cart ## Valence + conduction states ## begin projections bohr # C-C bonds on lower ring c=12.9903810575,17.284679795,15.0:s c=11.0118370165,13.8576601025,15.0:s c=14.9689250985,13.8576601025,15.0:s c=11.0118370165,16.1423398975,15:s c=12.9903810575,12.715320205,15:s c=14.9689250985,16.1423398975,15:s # C-H bonds lower c=11.1592357130,11.8290382990,15:s c=14.821526402,11.8290382990,15:s c=16.6517268835,15,15:s c=9.329035232,15,15:s c=11.1592357130,18.1709617005,15:s c=14.821526402,18.1709617005,15:s C:pz # C-C bonds on upper ring c=12.9903810575,17.284679795,23:s c=11.0118370165,13.8576601025,23:s c=14.9689250985,13.8576601025,23:s c=11.0118370165,16.1423398975,23:s c=12.9903810575,12.715320205,23:s c=14.9689250985,16.1423398975,23:s # C-H bonds upper c=11.1592357130,11.8290382990,23:s c=14.821526402,11.8290382990,23:s c=16.6517268835,15,23:s c=9.329035232,15,23:s c=11.1592357130,18.1709617005,23:s c=14.821526402,18.1709617005,23:s end projections #################################
