| prefix = 'diamond' | |
| amass(1) = 12.011 | |
| outdir = './tmp/' | |
| dvscf_dir = './tmp/save/' | |
| elph = .true. | |
| epbwrite = .true. | |
| epbread = .false. | |
| epwwrite = .true. | |
| epwread = .false. | |
| use_ws = .true. | |
| nbndsub = 4 | |
| wannierize = .true. | |
| num_iter = 50000 | |
| iprint = 2 | |
| proj(1) = 'f=0,0,0:sp3' | |
| wdata(1) = 'bands_plot = .true.' | |
| wdata(2) = 'begin kpoint_path' | |
| wdata(3) = 'G 0.00000 0.00000 0.00000 X 0.50000 0.00000 0.50000' | |
| wdata(4) = 'X 0.50000 0.00000 0.50000 U 0.62500 0.25000 0.62500' | |
| wdata(5) = 'U 0.62500 0.25000 0.62500 K 0.37500 0.37500 0.75000' | |
| wdata(6) = 'K 0.37500 0.37500 0.75000 G 0.00000 0.00000 0.00000' | |
| wdata(7) = 'G 0.00000 0.00000 0.00000 L 0.50000 0.50000 0.50000' | |
| wdata(8) = 'end kpoint_path' | |
| wdata(9) = 'bands_plot_format = gnuplot' | |
| wdata(10) = 'dis_num_iter = 5000' | |
| wdata(11) = 'num_print_cycles = 10' | |
| wdata(12) = 'conv_tol = 1E-12' | |
| wdata(13) = 'conv_window = 4' | |
| nkf1 = 1 | |
| nkf2 = 1 | |
| nkf3 = 1 | |
| nqf1 = 1 | |
| nqf2 = 1 | |
| nqf3 = 1 | |
| nk1 = 6 | |
| nk2 = 6 | |
| nk3 = 6 | |
| nq1 = 1 | |
| nq2 = 1 | |
| nq3 = 1 | |
| / | |