diff --git a/examples/Bi2Se3/wt.in b/examples/Bi2Se3/wt.in index 6ab173c6..9c837340 100644 --- a/examples/Bi2Se3/wt.in +++ b/examples/Bi2Se3/wt.in @@ -1,5 +1,6 @@ &TB_FILE Hrfile = 'wannier90_hr.dat' +!Hrfile = 'wannier90_hr.dat_nsymm12' Package = 'VASP' ! obtained from VASP, it could be 'VASP', 'QE', 'Wien2k', 'OpenMx' / @@ -26,33 +27,45 @@ Se pz px py Se pz px py Se pz px py +SURFACE ! See doc for details + 1 0 0 + 0 1 0 + + !> bulk band structure calculation flag &CONTROL -BulkBand_calc = T -Dos_calc = F +SlabBandWaveFunc_calc = F +BulkBand_calc = F BulkBand_points_calc = F +SlabBand_calc = F +WireBand_calc = F +SlabSS_calc = F +SlabArc_calc = F +Z2_3D_calc = F +SlabSpintexture_calc = T +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 / -! get projected bands onto different orbitals, here we only consider orbital and omit the spin freedom -SELECTED_WANNIERORBITALS -2 -1-6 ! Bi -7-15 ! Se - - &PARAMETERS +Fermi_broadening = 0.0010 ! infinite small value, like brodening +E_arc = 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 = 41 ! number k points odd number would be better -OmegaNum= 1001 ! for DOS -OmegaMin= -5 ! in eV -OmegaMax= 5 ! in eV +Nk3 = 21 ! number k points odd number would be better +NP = 1 ! number of principle layers / KPATH_BULK ! k point path @@ -62,6 +75,34 @@ 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 +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 0.50 0.00 ! The second vector to define 3d k space plane + + +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 + + +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 @@ -70,11 +111,10 @@ Direct 0.0 0.5 0.0 0.0 0.0 0.5 -KCUBE_BULK -0 0 0 -1 0 0 -0 1 0 -0 0 1 +SINGLEKPOINT_2D +Direct +0.0 0.0 + WANNIER_CENTRES ! copy from wannier90.wout Cartesian diff --git a/examples/Bi2Se3/wt.in-bi2se3 b/examples/Bi2Se3/wt.in-bi2se3 new file mode 100644 index 00000000..1a113952 --- /dev/null +++ b/examples/Bi2Se3/wt.in-bi2se3 @@ -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 + +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 + + +!> 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 + +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 0.50 0.00 ! The second vector to define 3d k space plane + + +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 + + +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 + +SINGLEKPOINT_2D +Direct +0.0 0.0 + + +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 + diff --git a/examples/Bi2Se3/wt.in-ss b/examples/Bi2Se3/wt.in-ss index 34dae023..621cb0ec 100644 --- a/examples/Bi2Se3/wt.in-ss +++ b/examples/Bi2Se3/wt.in-ss @@ -37,6 +37,7 @@ BulkBand_calc = T SlabBand_calc = T SlabSS_calc = T SlabArc_calc = T +SlabSpintexture_calc = T / &SYSTEM @@ -49,8 +50,8 @@ E_FERMI = 4.4195 ! e-fermi / &PARAMETERS -Eta_Arc = 0.010 ! infinite small value, like brodening -E_arc = 0.0 ! energy for calculate Fermi Arc +Fermi_broadening = 0.0010 ! infinite small value, like brodening +iso_energy = 0.0 ! energy for calculate Fermi Arc OmegaNum = 201 ! omega number OmegaMin = -1.0 ! energy interval OmegaMax = 1.0 ! energy interval