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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,151 @@ | ||
| &TB_FILE | ||
| Hrfile = 'wannier90_hr.dat' | ||
| !Hrfile = 'wannier90_hr.dat_nsymm12' | ||
| Package = 'VASP' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx' | ||
| / | ||
|
|
||
| LATTICE | ||
| Angstrom | ||
| -2.069 -3.583614 0.000000 ! crystal lattice information | ||
| 2.069 -3.583614 0.000000 | ||
| 0.000 2.389075 9.546667 | ||
|
|
||
| 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 0.0000 0.0000 0.5000 | ||
| Se 0.2060 0.2060 0.1180 | ||
| Se 0.7940 0.7940 0.8820 | ||
|
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||
| PROJECTORS | ||
| 3 3 3 3 3 ! number of projectors | ||
| Bi pz px py ! projectors | ||
| Bi pz px py | ||
| Se pz px py | ||
| Se pz px py | ||
| Se pz px py | ||
|
|
||
| SURFACE ! See doc for details | ||
| 1 0 0 | ||
| 0 1 0 | ||
|
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||
|
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||
| !> bulk band structure calculation flag | ||
| &CONTROL | ||
| BulkBand_calc = T | ||
| Z2_3D_calc = T | ||
| SlabBand_calc = T | ||
| SlabSpintexture_calc = T | ||
| SlabSS_calc = T | ||
| SlabBandWaveFunc_calc = F | ||
| BulkBand_points_calc = F | ||
| WireBand_calc = F | ||
| SlabArc_calc = F | ||
| Wanniercenter_calc = F | ||
| SHC_calc = F | ||
| / | ||
|
|
||
| &SYSTEM | ||
| NSLAB = 20 ! for thin film system | ||
| NSLAB1= 4 ! nanowire system | ||
| NSLAB2= 4 ! nanowire system | ||
| NumOccupied = 18 ! NumOccupied | ||
| SOC = 1 ! soc | ||
| E_FERMI = 4.4195 ! e-fermi | ||
| / | ||
|
|
||
| &PARAMETERS | ||
| Fermi_broadening = 0.0010 ! infinite small value, like brodening | ||
| iso_energy = 0.0 ! energy for calculate Fermi Arc | ||
| OmegaNum = 300 ! omega number | ||
| OmegaMin = -1.0 ! energy interval | ||
| OmegaMax = 1.0 ! energy interval | ||
| Nk1 = 41 ! number k points odd number would be better | ||
| Nk2 = 41 ! number k points odd number would be better | ||
| Nk3 = 21 ! number k points odd number would be better | ||
| NP = 1 ! number of principle layers | ||
| / | ||
|
|
||
| KPATH_BULK ! k point path | ||
| 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 | ||
|
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||
| 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 | ||
|
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||
| 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 0.50 0.00 ! The second vector to define 3d k space plane | ||
|
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||
|
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||
| KCUBE_BULK | ||
| 0.00 0.00 0.00 ! 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 | ||
|
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||
|
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||
| 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. | ||
|
|
||
| KPOINTS_3D | ||
| 4 | ||
| Direct | ||
| 0.0 0.0 0.0 | ||
| 0.5 0.0 0.0 | ||
| 0.0 0.5 0.0 | ||
| 0.0 0.0 0.5 | ||
|
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||
| SINGLEKPOINT_2D | ||
| Direct | ||
| 0.0 0.0 | ||
|
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||
|
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||
| WANNIER_CENTRES ! copy from wannier90.wout | ||
| Cartesian | ||
| -0.000040 -1.194745 6.638646 | ||
| 0.000038 -1.196699 6.640059 | ||
| -0.000032 -1.192363 6.640243 | ||
| -0.000086 -3.583414 2.908040 | ||
| 0.000047 -3.581457 2.906587 | ||
| -0.000033 -3.585864 2.906443 | ||
| -0.000001 1.194527 4.773338 | ||
| 0.000003 1.194538 4.773336 | ||
| -0.000037 1.194536 4.773327 | ||
| 0.000006 -1.194384 1.130261 | ||
| -0.000018 -1.216986 1.140267 | ||
| 0.000007 -1.172216 1.140684 | ||
| 0.000011 -3.583770 8.416406 | ||
| -0.000002 -3.561169 8.406398 | ||
| -0.000007 -3.605960 8.405979 | ||
| 0.000086 -1.194737 6.638626 | ||
| -0.000047 -1.196693 6.640080 | ||
| 0.000033 -1.192286 6.640223 | ||
| 0.000040 -3.583406 2.908021 | ||
| -0.000038 -3.581452 2.906608 | ||
| 0.000032 -3.585788 2.906424 | ||
| 0.000001 1.194548 4.773330 | ||
| -0.000003 1.194537 4.773332 | ||
| 0.000037 1.194539 4.773340 | ||
| -0.000011 -1.194381 1.130260 | ||
| 0.000002 -1.216981 1.140268 | ||
| 0.000007 -1.172191 1.140687 | ||
| -0.000006 -3.583766 8.416405 | ||
| 0.000018 -3.561165 8.406400 | ||
| -0.000007 -3.605935 8.405982 | ||
|
|
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