num_bands = 100 num_wann = 50 conv_tol = 1.0d-9 conv_window = 20 dis_win_max = 7.5 dis_froz_max = -2.4651 # Enter Fermi energy here dis_conv_tol = 1.0d-9 dis_conv_window = 20 guiding_centres = .true. num_print_cycles = 40 Begin Kpoint_Path G 0.00 0.00 0.00 A 0.00 0.00 0.50 End Kpoint_Path transport = .true. transport_mode = bulk one_dim_axis = z fermi_energy = -2.4651 # Enter Fermi energy here tran_win_min = -25 tran_win_max = 6 tran_energy_step = 0.01 translation_centre_frac = 0.0 0.0 0.5 tran_num_bb=50 dist_cutoff = 13.35 dist_cutoff_mode = one_dim ! SYSTEM begin unit_cell_cart bohr 26.2945 0.00 0.00 0.00 25.9316 0.00 0.00 0.00 8.0503 end unit_cell_cart ! KPOINTS mp_grid : 1 1 10 begin kpoints 0.00000000 0.00000000 0.00000000 0.00000000 0.00000000 0.10000000 0.00000000 0.00000000 0.20000000 0.00000000 0.00000000 0.30000000 0.00000000 0.00000000 0.40000000 0.00000000 0.00000000 0.50000000 0.00000000 0.00000000 0.60000000 0.00000000 0.00000000 0.70000000 0.00000000 0.00000000 0.80000000 0.00000000 0.00000000 0.90000000 end kpoints begin atoms_cart Ang C 1.58342228 1.15042363 0.00000000 C 0.60481349 1.86142453 2.13000000 C -0.60481349 1.86142453 0.00000000 C -1.58342228 1.15042363 2.13000000 C -1.95721758 0.00000000 0.00000000 C -1.58342228 -1.15042363 2.13000000 C -0.60481349 -1.86142453 0.00000000 C 0.60481349 -1.86142453 2.13000000 C 1.58342228 -1.15042363 0.00000000 C 1.95721758 -0.00000000 2.13000000 C 1.58342228 -1.15042363 1.42000000 C 1.95721758 0.00000000 3.55000000 C 1.58342228 1.15042363 1.42000000 C 0.60481349 1.86142453 3.55000000 C -0.60481349 1.86142453 1.42000000 C -1.58342228 1.15042363 3.55000000 C -1.95721758 0.00000000 1.42000000 C -1.58342228 -1.15042363 3.55000000 C -0.60481349 -1.86142453 1.42000000 C 0.60481349 -1.86142453 3.55000000 end atoms_cart begin projections Ang c=-1.58,-1.15,2.84:s c=-1.58,1.15,2.84:s c=0.60,1.86,2.84:s c=1.96,0.00,2.84:s c=0.60,-1.86,2.84:s c=-1.95,0.00,0.71:s c=-0.60,1.86,0.71:s c=1.58,1.15,0.71:s c=1.58,-1.15,0.71:s c=-0.60,-1.86,0.71:s c=-1.76,-0.57,1.77:s c=-1.76,0.57,1.77:s c=-1.09,1.50,1.77:s c=0.00,1.86,1.77:s c=1.09,1.50,1.77:s c=1.76,0.57,1.77:s c=1.76,-0.57,1.77:s c=1.09,-1.50,1.77:s c=0.00,-1.86,1.77:s c=-1.09,-1.50,1.77:s c=-1.76,-0.57,3.90:s c=-1.76,0.57,3.90:s c=-1.09,1.50,3.90:s c=0.00,1.86,3.90:s c=1.09,1.50,3.90:s c=1.76,0.57,3.90:s c=1.76,-0.57,3.90:s c=1.09,-1.50,3.90:s c=0.00,-1.86,3.90:s c=-1.09,-1.50,3.90:s c=1.58342228,1.15042363,0.0:pz:z=0.809016993454,0.587785253559,0.0:x=0,0,1 c=0.60481349,1.86142453,2.13:pz:z=0.309016993059,0.951056516723,0.0:x=0,0,1 c=-0.60481349,1.86142453,0.0:pz:z=-0.951056516723,0.309016993059,0.0:x=0,0,1 c=-1.58342228,1.15042363,2.13:pz:z=-0.587785253559,0.809016993454,0.0:x=0,0,1 c=-1.95721758,0.0,0.0:pz:z=-1.0,0.0,0.0:x=0,0,1 c=-1.58342228,-1.15042363,2.13:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1 c=-0.60481349,-1.86142453,0.0:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1 c=0.60481349,-1.86142453,2.13:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1 c=1.58342228,-1.15042363,0.0:pz:z=0.809016993454,-0.587785253559,0.0:x=0,0,1 c=1.95721758,-0.0,2.13:pz:z=-1.0,0.0,0.0:x=0,0,1 c=1.58342228,-1.15042363,1.42:pz:z=0.809016993454,-0.587785253559,0.0:x=0,0,1 c=1.95721758,0.0,3.55:pz:z=-1.0,0.0,0.0:x=0,0,1 c=1.58342228,1.15042363,1.42:pz:z=0.809016993454,0.587785253559,0.0:x=0,0,1 c=0.60481349,1.86142453,3.55:pz:z=0.309016993059,0.951056516723,0.0:x=0,0,1 c=-0.60481349,1.86142453,1.42:pz:z=-0.951056516723,0.309016993059,0.0:x=0,0,1 c=-1.58342228,1.15042363,3.55:pz:z=-0.587785253559,0.809016993454,0.0:x=0,0,1 c=-1.95721758,0.0,1.42:pz:z=-1.0,0.0,0.0:x=0,0,1 c=-1.58342228,-1.15042363,3.55:pz:z=-0.809016993454,-0.587785253559,0.0:x=0,0,1 c=-0.60481349,-1.86142453,1.42:pz:z=-0.309016993059,-0.951056516723,0.0:x=0,0,1 c=0.60481349,-1.86142453,3.55:pz:z=0.309016993059,-0.951056516723,0.0:x=0,0,1 end projections
