&TB_FILE Hrfile = 'wannier90_hr.dat' Package = 'QE' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx' / LATTICE ANGSTROM 3.75422155 0.00000000 3.82930598 ! crystal lattice information 3.75422155 3.75422155 0.000000000 0.00000000 3.75422155 3.82930598 ATOM_POSITIONS 3 ! number of atoms for projectors Direct ! Direct or Cartisen coordinate Mn 0.00000 0.00000 0.00000 Sb 0.25000 0.25000 0.25000 Rb 0.50000 0.50000 0.50000 PROJECTORS 6 4 0 ! number of projectors Mn s dz2 dxz dyz dx2-y2 dxy ! projectors P s pz px py ! projectors K !s dz2 dxz dyz dx2-y2 dxy ! projectors SURFACE ! Specify surface with two vectors, see doc 1 0 0 0 1 0 !> bulk band structure calculation flag &CONTROL BulkBand_calc = F BulkBand_points_calc = F DOS_calc = F BulkFS_calc = F BulkGap_cube_calc = F BulkGap_plane_calc = F SlabBand_calc = F SlabBandWaveFunc_calc = F SlabBand_plane_calc = F WireBand_calc = F SlabSS_calc = F SlabArc_calc = F SlabQPI_calc = F ArcQPI_calc = F FindNodes_calc = F Z2_3D_calc = F SlabSpintexture_calc = F Wanniercenter_calc = F Chern_3D_calc = T AHC_calc = F WeylChirality_calc = F / &SYSTEM NumOccupied = 13 ! NumOccupied SOC = 1 ! soc E_FERMI = 4.8913 ! e-fermi 4.8913 surf_onsite= 0.0 ! surf_onsite / &PARAMETERS Eta_Arc = 0.001 ! infinite small value, like brodening E_arc = 0.0 ! energy for calculate Fermi Arc OmegaNum = 400 ! omega number OmegaMin = -10 ! energy interval OmegaMax = 10 ! energy interval Nk1 = 221 ! number k points odd number would be better Nk2 = 221 ! number k points odd number would be better Nk3 = 221 ! number k points odd number would be better !NP = 2 ! number of principle layers Gap_threshold = 0.01 ! threshold for FindNodes_calc output / KPATH_BULK ! k point path 5 ! number of k line only for bulk band W 0.500 0.750 0.250 L 0.000 0.500 0.000 L 0.000 0.500 0.000 G 0.000 0.000 0.000 G 0.000 0.000 0.000 X 0.500 0.500 0.000 X 0.500 0.500 0.000 W 0.750 0.500 0.250 W 0.750 0.500 0.250 K 0.750 0.375 0.375 KPATH_SLAB 2 ! numker of k line for 2D case K 0.33 0.67 G 0.0 0.0 ! k path for 2D case G 0.0 0.0 M 0.5 0.5 KPLANE_SLAB -0.1 -0.1 ! Original point for 2D k plane 0.2 0.0 ! The first vector to define 2D k plane 0.0 0.2 ! The second vector to define 2D k plane for arc plots KPLANE_BULK 0.00 0.00 0.50 ! Original point for 3D k plane 1.00 0.00 0.00 ! The first vector to define 3d k space plane 0.00 1.00 0.00 ! The second vector to define 3d k space plane KCUBE_BULK -0.50 -0.50 -0.50 ! Original point for 3D k plane 1.00 0.00 0.00 ! The first vector to define 3d k space plane 0.00 0.00 1.00 ! The second vector to define 3d k space plane 0.00 1.00 0.00 ! The third vector to define 3d k cube EFFECTIVE_MASS ! optional 2 ! The i'th band to be calculated 0.01 ! k step in unit of (1/Angstrom) 0.0 0.0 0.0 ! k point where the effective mass calculated. WANNIER_CENTRES ! copy from wannier90.wout Cartesian 5.707516, 5.592935, 9.159758 5.575648, 2.309962, 5.231218 1.226909, 1.546899, 1.914774 2.591806, 1.779588, 2.078175 5.619556, 2.617389, 5.767899 3.749508, 0.012672, 3.889045 2.461557, 5.254868, 6.128318 1.627773, 5.067397, 5.508884 7.500730, 3.756865, 3.824227 0.072987, 3.729104, 3.865931 3.779968, 7.483678, 3.859733 3.739460, 3.762128, 7.597123 7.488539, 3.780180, 3.854665 3.717210, 7.456045, 3.857187 7.515649, 7.518094, 7.642194 3.792689, 3.814982, 7.588901 3.753202, 7.499588, 3.833194 1.468023, 2.107471, 2.502945 7.481682, 7.492104, 7.632217 3.720424, 0.008879, 3.824830