num_wann = 3 num_bands = 25 mp_grid = 4 4 4 dis_win_min = 11.0 dis_win_max = 14.5 dis_froz_min = 11.0 dis_froz_max = 13.5 write_hr = .true. bands_plot = .true. bands_num_points = 100 wannier_plot = .true. Begin Unit_Cell_Cart Ang 3.8409 0.0000 0.0000 0.0000 3.8409 0.0000 0.0000 0.0000 3.8409 End Unit_Cell_Cart Begin Atoms_Cart Ang Sr 0.00000 0.00000 0.00000 V 1.92045 1.92045 1.92045 O 0.00000 1.92045 1.92045 O 1.92045 0.00000 1.92045 O 1.92045 1.92045 0.00000 End Atoms_Cart Begin Kpoint_path R 0.5 0.5 0.0 G 0.0 0.0 0.0 G 0.0 0.0 0.0 X 0.5 0.0 0.0 X 0.5 0.0 0.0 R 0.5 0.5 0.0 R 0.5 0.5 0.0 M 0.5 0.5 0.5 M 0.5 0.5 0.5 G 0.0 0.0 0.0 End Kpoint_path Begin Projections V:l=2,mr=2,3,5 End Projections Begin Kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.25000000 (中略) 0.75000000 0.75000000 0.75000000 End Kpoints