num_wann： I， Number of WF num_bands： I， Number of bands passed to the code unit_cell_cart： P， Unit cell vectors in Cartesian coordinates，不用设默认即可 atoms_cart*： P， Positions of atoms in Cartesian coordinates，会自动补全 atoms_frac*： R， Positions of atoms in fractional coordinates with respect to the lattice vectors会自动补全 mp_grid： I，Dimensions of the Monkhorst-Pack grid of k-points与自洽KPOINTS一致 spinors： L， WF are spinors考虑SOC或者不考虑，默认是关闭不考虑
任务控制
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exclude_bands： I， List of bands to exclude from the calculation不考虑那几条能带 restart： S， Restart from checkpoint file iprint： I， Output verbosity level spin： S， Which spin channel to read translate_home_cell： L， To translate final Wannier centres to home unit cell when writing xyz file write_xyz： L， To write atomic positions and final centres in xyz file format
画图参数
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wannier_plot： L， Plot the WF bands_plot： L， Plot interpolated band structure kpoint_path： P， K-point path for the interpolated band structure bands_num_points： I， Number of points along the first section of the k-point path bands_plot_format： S， File format in which to plot the interpolated bands bands_plot_project： I， WF to project the band structure onto bands_plot_mode： S， Slater-Koster type interpolation or Hamiltonian cut-off fermi_surface_plot： L， Plot the Fermi surface write_hr： L， Write the Hamiltonian in the WF basis dist_cutoff： P， Cut-off for the distance between WF
解纠缠参数
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dis_win_min： P， Bottom of the outer energy window dis_win_max： P， Top of the outer energy window dis_froz_min： P， Bottom of the inner (frozen) energy window dis_froz_max： P， Top of the inner (frozen) energy window dis_num_iter： I， Number of iterations for the minimisation of ΩI
wannier化参数
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num_iter： I， Number of iterations for the minimisation of Ω num_print_cycles： I， Control frequency of printing guiding_centres： L， Use guiding centres
&CONTROL AHC_calc = T ANE_calc = F BulkBand_calc = T BulkFS_calc = F BulkGap_cube_calc = F BulkGap_plane_calc = F SlabBand_calc = F WireBand_calc = F SlabSS_calc = F SlabArc_calc = F SlabQPI_calc = F Z2_3D_calc = F Chern_3D_calc = F SlabSpintexture_calc = F Wanniercenter_calc = T BerryPhase_calc = T BerryCurvature_calc = F EffectiveMass_calc = F /
&SYSTEM #NSLAB = 10 ! for thin film system default=10 #NSLAB1= 4 ! nanowire system #NSLAB2= 4 ! nanowire system NumOccupied = 18 ! NumOccupied=num_wan SOC = 1 ! soc on E_FERMI = 4.4195 ! e-fermi #Bx= 0, By= 0, Bz= 0 #surf_onsite= 0.0 /
&PARAMETERS Eta_Arc = 0.0001 ! infinite small value, like brodening #E_arc = -0.12 ! energy for calculate Fermi Arc OmegaNum = 1001 ! omega number step=1meV OmegaMin = -1 ! energy interval OmegaMax = 1 ! energy interval Nk1 = 151 ! number k points odd number would be better Nk2 = 151 ! number k points odd number would be better Nk3 = 1 ! number k points odd number would be better test #NP = 1 ! number of principle layers default=2 #Gap_threshold = 1.0 ! threshold for GapCube output TMin = 100 ! energy interval 注意 Tmin ≠0 TMax = 300 ! energy interval NumT = 100 ! omega number （300-100）/100 从100开始间隔100K输出一次 /
ATOM_POSITIONS 5 ! number of atoms for projectors Direct ! Direct or Cartisen coordinate Bi 0.3990 0.3990 0.6970 Bi 0.6010 0.6010 0.3030 Se 0 0 0.5 Se 0.2060 0.2060 0.1180 Se 0.7940 0.7940 0.8820
PROJECTORS 3 3 3 3 3 ! number of projectors Bi px py pz ! projectors Bi px py pz Se px py pz Se px py pz Se px py pz
SURFACE ! from version v2.2.6 on, you can specify a surface with only two lattice vectors 1 0 0 0 1 0
KPATH_BULK ! BulkBand_calc=T 4 ! number of k line only for bulk band G 0.00000 0.00000 0.0000 Z 0.00000 0.00000 0.5000 Z 0.00000 0.00000 0.5000 F 0.50000 0.50000 0.0000 F 0.50000 0.50000 0.0000 G 0.00000 0.00000 0.0000 G 0.00000 0.00000 0.0000 L 0.50000 0.00000 0.0000
KPATH_SLAB !SlabBand_calc=T or SlabSS_calc=T 2 ! numker of k line K 0.33 0.67 G 0.0 0.0 G 0.0 0.0 M 0.5 0.5
KPLANE_SLAB !SlabArc_calc=T, SlabSpintexture_calc= T -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 !BulkGap_plane_calc=T, BerryCurvature_calc=T, wanniercenter_calc=T 0.00 0.00 0.50 ! Original point for 3D k plane k3=0.5, bar{a}, along k1 1.00 0.00 0.00 ! The first vector to define 3d k space plane 0.00 0.50 0.00 ! The second vector to define 3d k space plane
!> The following 5 matrices are for backup using, will not affect the main input for WannierTools 0.00 0.00 0.00 ! Original point for 3D k plane k3=0.0, bar{a}, along k1 1.00 0.00 0.00 ! The first vector to define 3d k space plane 0.00 0.50 0.00 ! The second vector to define 3d k space plane
0.00 0.50 0.00 ! Original point for 3D k plane k2=0.5, bar{c}, along ka 0.00 0.00 1.00 ! The first vector to define 3d k space plane 0.50 0.00 0.00 ! The second vector to define 3d k space plane
0.00 0.00 0.00 ! Original point for 3D k plane k2=0, bar{c}, along ka 0.00 0.00 1.00 ! The first vector to define 3d k space plane 0.50 0.00 0.00 ! The second vector to define 3d k space plane
0.50 0.00 0.00 ! Original point for 3D k plane k1=0.5, bar{c}, along kb 0.00 0.00 1.00 ! The first vector to define 3d k space plane 0.00 0.50 0.00 ! The second vector to define 3d k space plane
0.00 0.00 0.00 ! Original point for 3D k plane k1=0, bar{c}, along kb 0.00 0.00 1.00 ! The first vector to define 3d k space plane 0.00 0.50 0.00 ! The second vector to define 3d k space plane
KCUBE_BULK !BulkGap_cube_calc=T -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 1.00 0.00 ! The second vector to define 3d k space plane 0.00 0.00 1.00 ! 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.
