## Valence states ## num_wann = 15 #################### ## Valence + conduction states ## #num_wann = 18 #num_bands = 90 #dis_froz_max = -6.0 #dis_win_max = 4.0 #dis_num_iter = 100 ################################# num_iter = 100 conv_tol = 1e-10 conv_window = 5 translate_home_cell=true guiding_centres = true iprint = 2 ## Plotting ################# #restart = plot #wannier_plot = true #wannier_plot_format = cube #wannier_plot_list = 1,7,13 ############################# mp_grid : 1 1 1 gamma_only = true begin kpoints 0.0000 0.0000 0.0000 end kpoints 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 end atoms_cart ## Valence states ## begin projections random end projections #################### ## Valence + conduction states ## #begin projections #Bohr #H:s #c= 13.0, 12.7, 15.0 : s #c= 13.0, 17.3, 15.0 : s #c= 11.0, 16.1, 15.0 : s #c= 11.0, 13.9, 15.0 : s #c= 15.0, 13.9, 15.0 : s #c= 15.0, 16.1, 15.0 : s #C:pz #end projections ################################# begin unit_cell_cart bohr 30.000 0.0000000 0.000 0.000 30.0000000 0.000 0.000 0.0000000 30.000 end_unit_cell_cart