num_bands = 320 num_wann = 200 num_iter = 500 dis_num_iter = 1000 dis_win_max = 8.3 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 = -1.3528 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= 3.378034, -0.712837, -0.615700 :pz :z = 3.378034, -0.712837, 0.000000 :x=0,0,1 c= 3.378034, 0.712837, -0.615700 :pz :z = 3.378034, 0.712837, 0.000000 :x=0,0,1 c= 1.717153, 2.957521, -0.615700 :pz :z = 1.717153, 2.957521, 0.000000 :x=0,0,1 c= 0.359290, 3.390555, -0.615700 :pz :z = 0.359290, 3.390555, 0.000000 :x=0,0,1 c= -2.303060, 2.540326, -0.615700 :pz :z = -2.303060, 2.540326, 0.000000 :x=0,0,1 c= -3.151822, 1.395019, -0.615700 :pz :z = -3.151822, 1.395019, 0.000000 :x=0,0,1 c= -3.151822, -1.395019, -0.615700 :pz :z = -3.151822, -1.395019, 0.000000 :x=0,0,1 c= -2.303060, -2.540326, -0.615700 :pz :z = -2.303060, -2.540326, 0.000000 :x=0,0,1 c= 0.359290, -3.390555, -0.615700 :pz :z = 0.359290, -3.390555, 0.000000 :x=0,0,1 c= 1.717153, -2.957521, -0.615700 :pz :z = 1.717153, -2.957521, 0.000000 :x=0,0,1 c= 3.151822, -1.395019, 0.615700 :pz :z = 3.151822, -1.395019, 0.000000 :x=0,0,1 c= 3.151822, 1.395019, 0.615700 :pz :z = 3.151822, 1.395019, 0.000000 :x=0,0,1 c= 2.303060, 2.540326, 0.615700 :pz :z = 2.303060, 2.540326, 0.000000 :x=0,0,1 c= -0.359290, 3.390555, 0.615700 :pz :z = -0.359290, 3.390555, 0.000000 :x=0,0,1 c= -1.717153, 2.957521, 0.615700 :pz :z = -1.717153, 2.957521, 0.000000 :x=0,0,1 c= -3.378034, 0.712837, 0.615700 :pz :z = -3.378034, 0.712837, 0.000000 :x=0,0,1 c= -3.378034, -0.712837, 0.615700 :pz :z = -3.378034, -0.712837, 0.000000 :x=0,0,1 c= -1.717153, -2.957521, 0.615700 :pz :z = -1.717153, -2.957521, 0.000000 :x=0,0,1 c= -0.359290, -3.390555, 0.615700 :pz :z = -0.359290, -3.390555, 0.000000 :x=0,0,1 c= 2.303060, -2.540326, 0.615700 :pz :z = 2.303060, -2.540326, 0.000000 :x=0,0,1 c= 3.378034, -0.712837, 1.847100 :pz :z = 3.378034, -0.712837, 0.000000 :x=0,0,1 c= 3.378034, 0.712837, 1.847100 :pz :z = 3.378034, 0.712837, 0.000000 :x=0,0,1 c= 1.717153, 2.957521, 1.847100 :pz :z = 1.717153, 2.957521, 0.000000 :x=0,0,1 c= 0.359290, 3.390555, 1.847100 :pz :z = 0.359290, 3.390555, 0.000000 :x=0,0,1 c= -2.303060, 2.540326, 1.847100 :pz :z = -2.303060, 2.540326, 0.000000 :x=0,0,1 c= -3.151822, 1.395019, 1.847100 :pz :z = -3.151822, 1.395019, 0.000000 :x=0,0,1 c= -3.151822, -1.395019, 1.847100 :pz :z = -3.151822, -1.395019, 0.000000 :x=0,0,1 c= -2.303060, -2.540326, 1.847100 :pz :z = -2.303060, -2.540326, 0.000000 :x=0,0,1 c= 0.359290, -3.390555, 1.847100 :pz :z = 0.359290, -3.390555, 0.000000 :x=0,0,1 c= 1.717153, -2.957521, 1.847100 :pz :z = 1.717153, -2.957521, 0.000000 :x=0,0,1 c= 3.151822, -1.395019, 3.078500 :pz :z = 3.151822, -1.395019, 0.000000 :x=0,0,1 c= 3.151822, 1.395019, 3.078500 :pz :z = 3.151822, 1.395019, 0.000000 :x=0,0,1 c= 2.303060, 2.540326, 3.078500 :pz :z = 2.303060, 2.540326, 0.000000 :x=0,0,1 c= -0.359290, 3.390555, 3.078500 :pz :z = -0.359290, 3.390555, 0.000000 :x=0,0,1 c= -1.717153, 2.957521, 3.078500 :pz :z = -1.717153, 2.957521, 0.000000 :x=0,0,1 c= -3.378034, 0.712837, 3.078500 :pz :z = -3.378034, 0.712837, 0.000000 :x=0,0,1 c= -3.378034, -0.712837, 3.078500 :pz :z = -3.378034, -0.712837, 0.000000 :x=0,0,1 c= -1.717153, -2.957521, 3.078500 :pz :z = -1.717153, -2.957521, 0.000000 :x=0,0,1 c= -0.359290, -3.390555, 3.078500 :pz :z = -0.359290, -3.390555, 0.000000 :x=0,0,1 c= 2.303060, -2.540326, 3.078500 :pz :z = 2.303060, -2.540326, 0.000000 :x=0,0,1 c= 3.378034, -0.712837, 4.309900 :pz :z = 3.378034, -0.712837, 0.000000 :x=0,0,1 c= 3.378034, 0.712837, 4.309900 :pz :z = 3.378034, 0.712837, 0.000000 :x=0,0,1 c= 1.717153, 2.957521, 4.309900 :pz :z = 1.717153, 2.957521, 0.000000 :x=0,0,1 c= 0.359290, 3.390555, 4.309900 :pz :z = 0.359290, 3.390555, 0.000000 :x=0,0,1 c= -2.303060, 2.540326, 4.309900 :pz :z = -2.303060, 2.540326, 0.000000 :x=0,0,1 c= -3.151822, 1.395019, 4.309900 :pz :z = -3.151822, 1.395019, 0.000000 :x=0,0,1 c= -3.151822, -1.395019, 4.309900 :pz :z = -3.151822, -1.395019, 0.000000 :x=0,0,1 c= -2.303060, -2.540326, 4.309900 :pz :z = -2.303060, -2.540326, 0.000000 :x=0,0,1 c= 0.359290, -3.390555, 4.309900 :pz :z = 0.359290, -3.390555, 0.000000 :x=0,0,1 c= 1.717153, -2.957521, 4.309900 :pz :z = 1.717153, -2.957521, 0.000000 :x=0,0,1 c= 3.151822, -1.395019, 5.541300 :pz :z = 3.151822, -1.395019, 0.000000 :x=0,0,1 c= 3.151822, 1.395019, 5.541300 :pz :z = 3.151822, 1.395019, 0.000000 :x=0,0,1 c= 2.303060, 2.540326, 5.541300 :pz :z = 2.303060, 2.540326, 0.000000 :x=0,0,1 c= -0.359290, 3.390555, 5.541300 :pz :z = -0.359290, 3.390555, 0.000000 :x=0,0,1 c= -1.717153, 2.957521, 5.541300 :pz :z = -1.717153, 2.957521, 0.000000 :x=0,0,1 c= -3.378034, 0.712837, 5.541300 :pz :z = -3.378034, 0.712837, 0.000000 :x=0,0,1 c= -3.378034, -0.712837, 5.541300 :pz :z = -3.378034, -0.712837, 0.000000 :x=0,0,1 c= -1.717153, -2.957521, 5.541300 :pz :z = -1.717153, -2.957521, 0.000000 :x=0,0,1 c= -0.359290, -3.390555, 5.541300 :pz :z = -0.359290, -3.390555, 0.000000 :x=0,0,1 c= 2.303060, -2.540326, 5.541300 :pz :z = 2.303060, -2.540326, 0.000000 :x=0,0,1 c= 3.378034, -0.712837, 6.772700 :pz :z = 3.378034, -0.712837, 0.000000 :x=0,0,1 c= 3.378034, 0.712837, 6.772700 :pz :z = 3.378034, 0.712837, 0.000000 :x=0,0,1 c= 1.717153, 2.957521, 6.772700 :pz :z = 1.717153, 2.957521, 0.000000 :x=0,0,1 c= 0.359290, 3.390555, 6.772700 :pz :z = 0.359290, 3.390555, 0.000000 :x=0,0,1 c= -2.303060, 2.540326, 6.772700 :pz :z = -2.303060, 2.540326, 0.000000 :x=0,0,1 c= -3.151822, 1.395019, 6.772700 :pz :z = -3.151822, 1.395019, 0.000000 :x=0,0,1 c= -3.151822, -1.395019, 6.772700 :pz :z = -3.151822, -1.395019, 0.000000 :x=0,0,1 c= -2.303060, -2.540326, 6.772700 :pz :z = -2.303060, -2.540326, 0.000000 :x=0,0,1 c= 0.359290, -3.390555, 6.772700 :pz :z = 0.359290, -3.390555, 0.000000 :x=0,0,1 c= 1.717153, -2.957521, 6.772700 :pz :z = 1.717153, -2.957521, 0.000000 :x=0,0,1 c= 3.151822, -1.395019, 8.004100 :pz :z = 3.151822, -1.395019, 0.000000 :x=0,0,1 c= 3.151822, 1.395019, 8.004100 :pz :z = 3.151822, 1.395019, 0.000000 :x=0,0,1 c= 2.303060, 2.540326, 8.004100 :pz :z = 2.303060, 2.540326, 0.000000 :x=0,0,1 c= -0.359290, 3.390555, 8.004100 :pz :z = -0.359290, 3.390555, 0.000000 :x=0,0,1 c= -1.717153, 2.957521, 8.004100 :pz :z = -1.717153, 2.957521, 0.000000 :x=0,0,1 c= -3.378034, 0.712837, 8.004100 :pz :z = -3.378034, 0.712837, 0.000000 :x=0,0,1 c= -3.378034, -0.712837, 8.004100 :pz :z = -3.378034, -0.712837, 0.000000 :x=0,0,1 c= -1.717153, -2.957521, 8.004100 :pz :z = -1.717153, -2.957521, 0.000000 :x=0,0,1 c= -0.359290, -3.390555, 8.004100 :pz :z = -0.359290, -3.390555, 0.000000 :x=0,0,1 c= 2.303060, -2.540326, 8.004100 :pz :z = 2.303060, -2.540326, 0.000000 :x=0,0,1 c= 3.378034, 0.000000, -0.615700 :s c= 3.264928, 1.053928, 0.000000 :s c= 2.727441, 1.967672, 0.615700 :s c= 2.010107, 2.748923, 0.000000 :s c= 1.038222, 3.174038, -0.615700 :s c= 0.000000, 3.390555, 0.000000 :s c= -1.038222, 3.174038, 0.615700 :s c= -2.010107, 2.748923, 0.000000 :s c= -2.727441, 1.967672, -0.615700 :s c= -3.264928, 1.053928, 0.000000 :s c= -3.378034, 0.000000, 0.615700 :s c= -3.264928, -1.053928, 0.000000 :s c= -2.727441, -1.967672, -0.615700 :s c= -2.010107, -2.748923, 0.000000 :s c= -1.038222, -3.174038, 0.615700 :s c= 0.000000, -3.390555, 0.000000 :s c= 1.038222, -3.174038, -0.615700 :s c= 2.010107, -2.748923, 0.000000 :s c= 2.727441, -1.967672, 0.615700 :s c= 3.264928, -1.053928, 0.000000 :s c= 3.378034, 0.000000, 1.847100 :s c= 3.264928, 1.053928, 2.462800 :s c= 2.727441, 1.967672, 3.078500 :s c= 2.010107, 2.748923, 2.462800 :s c= 1.038222, 3.174038, 1.847100 :s c= 0.000000, 3.390555, 2.462800 :s c= -1.038222, 3.174038, 3.078500 :s c= -2.010107, 2.748923, 2.462800 :s c= -2.727441, 1.967672, 1.847100 :s c= -3.264928, 1.053928, 2.462800 :s c= -3.378034, 0.000000, 3.078500 :s c= -3.264928, -1.053928, 2.462800 :s c= -2.727441, -1.967672, 1.847100 :s c= -2.010107, -2.748923, 2.462800 :s c= -1.038222, -3.174038, 3.078500 :s c= 0.000000, -3.390555, 2.462800 :s c= 1.038222, -3.174038, 1.847100 :s c= 2.010107, -2.748923, 2.462800 :s c= 2.727441, -1.967672, 3.078500 :s c= 3.264928, -1.053928, 2.462800 :s c= 3.378034, 0.000000, 4.309900 :s c= 3.264928, 1.053928, 4.925600 :s c= 2.727441, 1.967672, 5.541300 :s c= 2.010107, 2.748923, 4.925600 :s c= 1.038222, 3.174038, 4.309900 :s c= 0.000000, 3.390555, 4.925600 :s c= -1.038222, 3.174038, 5.541300 :s c= -2.010107, 2.748923, 4.925600 :s c= -2.727441, 1.967672, 4.309900 :s c= -3.264928, 1.053928, 4.925600 :s c= -3.378034, 0.000000, 5.541300 :s c= -3.264928, -1.053928, 4.925600 :s c= -2.727441, -1.967672, 4.309900 :s c= -2.010107, -2.748923, 4.925600 :s c= -1.038222, -3.174038, 5.541300 :s c= 0.000000, -3.390555, 4.925600 :s c= 1.038222, -3.174038, 4.309900 :s c= 2.010107, -2.748923, 4.925600 :s c= 2.727441, -1.967672, 5.541300 :s c= 3.264928, -1.053928, 4.925600 :s c= 3.378034, 0.000000, 6.772700 :s c= 3.264928, 1.053928, 7.388400 :s c= 2.727441, 1.967672, 8.004100 :s c= 2.010107, 2.748923, 7.388400 :s c= 1.038222, 3.174038, 6.772700 :s c= 0.000000, 3.390555, 7.388400 :s c= -1.038222, 3.174038, 8.004100 :s c= -2.010107, 2.748923, 7.388400 :s c= -2.727441, 1.967672, 6.772700 :s c= -3.264928, 1.053928, 7.388400 :s c= -3.378034, 0.000000, 8.004100 :s c= -3.264928, -1.053928, 7.388400 :s c= -2.727441, -1.967672, 6.772700 :s c= -2.010107, -2.748923, 7.388400 :s c= -1.038222, -3.174038, 8.004100 :s c= 0.000000, -3.390555, 7.388400 :s c= 1.038222, -3.174038, 6.772700 :s c= 2.010107, -2.748923, 7.388400 :s c= 2.727441, -1.967672, 8.004100 :s c= 3.264928, -1.053928, 7.388400 :s c= 3.264928, 1.053928, 1.231400 :s c= 2.010107, 2.748923, 1.231400 :s c= 0.000000, 3.390555, 1.231400 :s c= -2.010107, 2.748923, 1.231400 :s c= -3.264928, 1.053928, 1.231400 :s c= -3.264928, -1.053928, 1.231400 :s c= -2.010107, -2.748923, 1.231400 :s c= 0.000000, -3.390555, 1.231400 :s c= 2.010107, -2.748923, 1.231400 :s c= 3.264928, -1.053928, 1.231400 :s c= 3.264928, 1.053928, 3.694200 :s c= 2.010107, 2.748923, 3.694200 :s c= 0.000000, 3.390555, 3.694200 :s c= -2.010107, 2.748923, 3.694200 :s c= -3.264928, 1.053928, 3.694200 :s c= -3.264928, -1.053928, 3.694200 :s c= -2.010107, -2.748923, 3.694200 :s c= 0.000000, -3.390555, 3.694200 :s c= 2.010107, -2.748923, 3.694200 :s c= 3.264928, -1.053928, 3.694200 :s c= 3.264928, 1.053928, 6.157000 :s c= 2.010107, 2.748923, 6.157000 :s c= 0.000000, 3.390555, 6.157000 :s c= -2.010107, 2.748923, 6.157000 :s c= -3.264928, 1.053928, 6.157000 :s c= -3.264928, -1.053928, 6.157000 :s c= -2.010107, -2.748923, 6.157000 :s c= 0.000000, -3.390555, 6.157000 :s c= 2.010107, -2.748923, 6.157000 :s c= 3.264928, -1.053928, 6.157000 :s c= 3.264928, 1.053928, 8.619800 :s c= 2.010107, 2.748923, 8.619800 :s c= 0.000000, 3.390555, 8.619800 :s c= -2.010107, 2.748923, 8.619800 :s c= -3.264928, 1.053928, 8.619800 :s c= -3.264928, -1.053928, 8.619800 :s c= -2.010107, -2.748923, 8.619800 :s c= 0.000000, -3.390555, 8.619800 :s c= 2.010107, -2.748923, 8.619800 :s c= 3.264928, -1.053928, 8.619800 :s End Projections Begin Unit_Cell_Cart Ang 16.000 0.000 0.000000 0.000 16.000 0.000000 0.000 0.000 9.851200 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 C 3.378034423 -0.712837316 1.847100000 C 3.378034423 0.712837316 1.847100000 C 1.717153078 2.957521008 1.847100000 C 0.359290473 3.390555052 1.847100000 C -2.303060204 2.540325691 1.847100000 C -3.151822438 1.395018907 1.847100000 C -3.151822438 -1.395018907 1.847100000 C -2.303060204 -2.540325691 1.847100000 C 0.359290473 -3.390555052 1.847100000 C 1.717153078 -2.957521008 1.847100000 C 3.151822438 -1.395018907 3.078500000 C 3.151822438 1.395018907 3.078500000 C 2.303060204 2.540325691 3.078500000 C -0.359290473 3.390555052 3.078500000 C -1.717153078 2.957521008 3.078500000 C -3.378034423 0.712837316 3.078500000 C -3.378034423 -0.712837316 3.078500000 C -1.717153078 -2.957521008 3.078500000 C -0.359290473 -3.390555052 3.078500000 C 2.303060204 -2.540325691 3.078500000 C 3.378034423 -0.712837316 4.309900000 C 3.378034423 0.712837316 4.309900000 C 1.717153078 2.957521008 4.309900000 C 0.359290473 3.390555052 4.309900000 C -2.303060204 2.540325691 4.309900000 C -3.151822438 1.395018907 4.309900000 C -3.151822438 -1.395018907 4.309900000 C -2.303060204 -2.540325691 4.309900000 C 0.359290473 -3.390555052 4.309900000 C 1.717153078 -2.957521008 4.309900000 C 3.151822438 -1.395018907 5.541300000 C 3.151822438 1.395018907 5.541300000 C 2.303060204 2.540325691 5.541300000 C -0.359290473 3.390555052 5.541300000 C -1.717153078 2.957521008 5.541300000 C -3.378034423 0.712837316 5.541300000 C -3.378034423 -0.712837316 5.541300000 C -1.717153078 -2.957521008 5.541300000 C -0.359290473 -3.390555052 5.541300000 C 2.303060204 -2.540325691 5.541300000 C 3.378034423 -0.712837316 6.772700000 C 3.378034423 0.712837316 6.772700000 C 1.717153078 2.957521008 6.772700000 C 0.359290473 3.390555052 6.772700000 C -2.303060204 2.540325691 6.772700000 C -3.151822438 1.395018907 6.772700000 C -3.151822438 -1.395018907 6.772700000 C -2.303060204 -2.540325691 6.772700000 C 0.359290473 -3.390555052 6.772700000 C 1.717153078 -2.957521008 6.772700000 C 3.151822438 -1.395018907 8.004100000 C 3.151822438 1.395018907 8.004100000 C 2.303060204 2.540325691 8.004100000 C -0.359290473 3.390555052 8.004100000 C -1.717153078 2.957521008 8.004100000 C -3.378034423 0.712837316 8.004100000 C -3.378034423 -0.712837316 8.004100000 C -1.717153078 -2.957521008 8.004100000 C -0.359290473 -3.390555052 8.004100000 C 2.303060204 -2.540325691 8.004100000 End Atoms_Cart