num_bands = 39 num_wann = 13 conv_tol = 1.0d-10 conv_window = 10 dis_win_max = 0.0 dis_froz_max = -2.7545 dis_conv_tol = 1.0d-10 dis_conv_window = 10 dis_mix_ratio = 0.5 guiding_centres = .true. num_print_cycles = 10 gamma_only = .true. translate_home_cell=.true. begin unit_cell_cart ang 42.25 0.00 0.00 0.00 10.00 0.00 0.00 0.00 10.00 end unit_cell_cart begin atoms_frac Na 0.0385 0.5 0.5 Na 0.1154 0.5 0.5 Na 0.1923 0.5 0.5 Na 0.2692 0.5 0.5 Na 0.3462 0.5 0.5 Na 0.4231 0.5 0.5 Na 0.4500 0.5 0.5 Na 0.5769 0.5 0.5 Na 0.6538 0.5 0.5 Na 0.7308 0.5 0.5 Na 0.8077 0.5 0.5 Na 0.8846 0.5 0.5 Na 0.9615 0.5 0.5 end atoms_frac begin projections Na:sp-1 end projections mp_grid : 1 1 1 begin kpoints 0.00 0.00 0.00 end kpoints transport = .true. transport_mode = lcr tran_read_ht=.false. one_dim_axis = x fermi_energy = -2.7545 tran_win_min = -5.0 tran_win_max = 5.0 tran_energy_step = 0.01 translation_centre_frac = 0.5 0.5 0.5 tran_num_ll = 3 tran_num_cell_ll = 3 dist_cutoff = 9.76 dist_cutoff_mode = one_dim