num_bands = 64 num_wann = 12 #p only dis_froz_max = 2.5 dis_froz_min = -5.5 dis_win_max = 16.5 dis_win_min = -16.0 dis_conv_tol = 1.0E-9 conv_tol = 1.0d-9 dis_num_iter = 20000 num_iter = 0 num_print_cycles = 10 wannier_plot= true wannier_plot_format= xcrysden fermi_surface_plot = true geninterp = true geninterp_alsofirstder = true write_hr = true write_hr_diag = true search_shells = 10000 write_tb = true write_xyz = .true. translate_home_cell = .true. wannier_plot_supercell= 1 bands_plot = .true. use_ws_distance = .true. bands_num_points = 50 Begin Unit_Cell_Cart Angstrom 4.088990470 0.000000000 0.000000000 0.000000000 4.217821029 0.000000000 0.000000000 0.000000000 16.432652473 End Unit_Cell_Cart begin atoms_cart Angstrom Sn 3.066742853 2.554357737 4.284232025 Sn 1.022247618 0.445566568 1.432045589 S 1.022247618 0.170133900 4.000922065 S 3.066742853 2.278447092 1.715452879 End atoms_cart begin kpoint_path X 0.5 0.0 0.0 G 0.0 0.0 0.0 G 0.0 0.0 0.0 Y 0.0 0.5 0.0 end kpoint_path mp_grid 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