num_bands = 80 num_wann = 50 num_iter = 500 dis_num_iter = 1000 dis_win_max = 6.3 dis_froz_max = 1.8 guiding_centres = .true. mp_grid = 1 1 5 iprint = 2 num_dump_cycles = 100 num_print_cycles = 10 transport = true transport_mode = bulk one_dim_axis = z dist_cutoff = 5.5 tran_win_min = -6.5 tran_win_max = 6.5 tran_energy_step = 0.01 fermi_energy = -1.06 dist_cutoff_mode = one_dim translation_centre_frac = 0.0 0.0 0.0 bands_plot = true bands_plot_format = xmgr begin kpoint_path G 0.0 0.0 0.0 A 0.0 0.0 0.5 end kpoint_path Begin Projections Ang c= 3.3780, -0.7128, -0.6157 :pz :z= 3.3780, -0.7128, 0.0000 :x=0,0,1 c= 3.3780, 0.7128, -0.6157 :pz :z= 3.3780, 0.7128, 0.0000 :x=0,0,1 c= 1.7172, 2.9575, -0.6157 :pz :z= 1.7172, 2.9575, 0.0000 :x=0,0,1 c= 0.3593, 3.3906, -0.6157 :pz :z= 0.3593, 3.3906, 0.0000 :x=0,0,1 c= -2.3031, 2.5403, -0.6157 :pz :z= -2.3031, 2.5403, 0.0000 :x=0,0,1 c= -3.1518, 1.3950, -0.6157 :pz :z= -3.1518, 1.3950, 0.0000 :x=0,0,1 c= -3.1518, -1.3950, -0.6157 :pz :z= -3.1518, -1.3950, 0.0000 :x=0,0,1 c= -2.3031, -2.5403, -0.6157 :pz :z= -2.3031, -2.5403, 0.0000 :x=0,0,1 c= 0.3593, -3.3906, -0.6157 :pz :z= 0.3593, -3.3906, 0.0000 :x=0,0,1 c= 1.7172, -2.9575, -0.6157 :pz :z= 1.7172, -2.9575, 0.0000 :x=0,0,1 c= 3.1518, -1.3950, 0.6157 :pz :z= 3.1518, -1.3950, 0.0000 :x=0,0,1 c= 3.1518, 1.3950, 0.6157 :pz :z= 3.1518, 1.3950, 0.0000 :x=0,0,1 c= 2.3031, 2.5403, 0.6157 :pz :z= 2.3031, 2.5403, 0.0000 :x=0,0,1 c= -0.3593, 3.3906, 0.6157 :pz :z= -0.3593, 3.3906, 0.0000 :x=0,0,1 c= -1.7172, 2.9575, 0.6157 :pz :z= -1.7172, 2.9575, 0.0000 :x=0,0,1 c= -3.3780, 0.7128, 0.6157 :pz :z= -3.3780, 0.7128, 0.0000 :x=0,0,1 c= -3.3780, -0.7128, 0.6157 :pz :z= -3.3780, -0.7128, 0.0000 :x=0,0,1 c= -1.7172, -2.9575, 0.6157 :pz :z= -1.7172, -2.9575, 0.0000 :x=0,0,1 c= -0.3593, -3.3906, 0.6157 :pz :z= -0.3593, -3.3906, 0.0000 :x=0,0,1 c= 2.3031, -2.5403, 0.6157 :pz :z= 2.3031, -2.5403, 0.0000 :x=0,0,1 c= -2.7274, -1.9677, -0.6157 :s c= 1.0382, -3.1740, -0.6157 :s c= 3.3780, 0.0000, -0.6157 :s c= 1.0382, 3.1740, -0.6157 :s c= -2.7274, 1.9677, -0.6157 :s c= -3.2649, -1.0539, 0.0000 :s c= -2.0101, -2.7489, 0.0000 :s c= 0.0000, -3.3906, 0.0000 :s c= 2.0101, -2.7489, 0.0000 :s c= 3.2649, -1.0539, 0.0000 :s c= 3.2649, 1.0539, 0.0000 :s c= 2.0101, 2.7489, 0.0000 :s c= 0.0000, 3.3906, 0.0000 :s c= -2.0101, 2.7489, 0.0000 :s c= -3.2649, 1.0539, 0.0000 :s c= -1.0382, -3.1740, 0.6157 :s c= 2.7274, -1.9677, 0.6157 :s c= 2.7274, 1.9677, 0.6157 :s c= -1.0382, 3.1740, 0.6157 :s c= -3.3780, 0.0000, 0.6157 :s c= -3.2649, -1.0539, 1.2314 :s c= -2.0101, -2.7489, 1.2314 :s c= 0.0000, -3.3906, 1.2314 :s c= 2.0101, -2.7489, 1.2314 :s c= 3.2649, -1.0539, 1.2314 :s c= 3.2649, 1.0539, 1.2314 :s c= 2.0101, 2.7489, 1.2314 :s c= 0.0000, 3.3906, 1.2314 :s c= -2.0101, 2.7489, 1.2314 :s c= -3.2649, 1.0539, 1.2314 :s End Projections Begin Unit_Cell_Cart Ang 16.000 0.000 0.000000 0.000 16.000 0.000000 0.000 0.000 2.462800 End Unit_Cell_Cart Begin KPoints 0.0 0.0 0.0 0.0 0.0 0.2 0.0 0.0 0.4 0.0 0.0 0.6 0.0 0.0 0.8 End KPoints Begin Atoms_Cart Ang C 3.378034423 -0.712837316 -0.615700000 C 3.378034423 0.712837316 -0.615700000 C 1.717153078 2.957521008 -0.615700000 C 0.359290473 3.390555052 -0.615700000 C -2.303060204 2.540325691 -0.615700000 C -3.151822438 1.395018907 -0.615700000 C -3.151822438 -1.395018907 -0.615700000 C -2.303060204 -2.540325691 -0.615700000 C 0.359290473 -3.390555052 -0.615700000 C 1.717153078 -2.957521008 -0.615700000 C 3.151822438 -1.395018907 0.615700000 C 3.151822438 1.395018907 0.615700000 C 2.303060204 2.540325691 0.615700000 C -0.359290473 3.390555052 0.615700000 C -1.717153078 2.957521008 0.615700000 C -3.378034423 0.712837316 0.615700000 C -3.378034423 -0.712837316 0.615700000 C -1.717153078 -2.957521008 0.615700000 C -0.359290473 -3.390555052 0.615700000 C 2.303060204 -2.540325691 0.615700000 End Atoms_Cart
