From 463c61bac6ed3f7faecf4b83cd046b3c3d7c39ec Mon Sep 17 00:00:00 2001 From: MuyamiYatara <1399106662@qq.com> Date: Thu, 9 May 2024 21:44:11 +0800 Subject: [PATCH] example without ME --- examples/band_unfolding/Graphene/wt.in-nome | 103 ++++++++ .../wt.in-nome | 234 ++++++++++++++++++ 2 files changed, 337 insertions(+) create mode 100644 examples/band_unfolding/Graphene/wt.in-nome create mode 100644 examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-nome diff --git a/examples/band_unfolding/Graphene/wt.in-nome b/examples/band_unfolding/Graphene/wt.in-nome new file mode 100644 index 00000000..c9516b6d --- /dev/null +++ b/examples/band_unfolding/Graphene/wt.in-nome @@ -0,0 +1,103 @@ + ! input file of WannierTools generated by + &TB_FILE + Hrfile = 'Graphene_hr.dat' + + / + + !> Task control flag + &CONTROL + BulkBand_Unfold_line_calc = T ! unfolding kpath mode + BulkBand_Unfold_plane_calc = T ! unfolding plane mode + Matrix_Element_calc = F + / + + &SYSTEM + NumOccupied =1 ! NumOccupied + SOC = 0 ! without spin orbital in hr.dat + E_FERMI = -1.2533 ! e-fermi + / + + &PARAMETERS + Eta_Arc = 0.010 ! infinite small value, like brodening + E_arc = -0.7 ! energy contour plot + OmegaNum_unfold = 500 ! omega number + OmegaMin = -13 ! energy interval + OmegaMax = 7 ! energy interval + Nk1 =201 ! number k points + Nk2 =201 ! number k points + photon_energy_arpes = 50 ! photon energy in ev + penetration_lambda_arpes = 3 ! penetration depth of photon in hatree unit + polarization_xi_arpes = 1.57 + polarization_alpha_arpes = 1.57 + polarization_phi_arpes = 0.0 + polarization_delta_arpes = 0.0 + / + + + + + LATTICE + Angstrom + 2.1377110 -1.2342080 0.0000000 + 0.0000000 2.4684160 0.0000000 + 0.0000000 0.0000000 10.000000 + + ATOM_POSITIONS + 2 + Direct ! Direct or Cartisen coordinate + C 0.333333 0.666667 0.500000 C + C 0.666667 0.333333 0.500000 C + + + PROJECTORS + 1 1 ! number of projectors + C pz + C pz + + + + +LATTICE_UNFOLD + Angstrom + 2.1377110 -1.2342080 0.0000000 + 0.0000000 2.4684160 0.0000000 + 0.0000000 0.0000000 10.000000 + +ATOM_POSITIONS_UNFOLD + 2 + Direct ! Direct or Cartisen coordinate + C 0.333333 0.666667 0.500000 C + C 0.666667 0.333333 0.500000 C + +PROJECTORS_UNFOLD + 1 1 ! number of projectors + C pz + C pz + +SELECTED_ATOMS +1 +1-2 + + SURFACE + 0 0 1 + 1 0 0 + 0 1 0 + +KPATH_BULK ! k point path +4 ! number of k line only for bulk band + + M -0.50000 1.00000 5.00000 K -0.33333333 0.66666667 5.00000 + K -0.33333333 0.66666667 5.00000 G 0.00000 0.00000 5.00000 + G 0.00000 0.00000 5.00000 K 0.33333333 -0.66666667 5.00000 + K 0.33333333 -0.66666667 5.00000 M 0.50000 -1.00000 5.00000 + + + +KPLANE_BULK + 0.00000 0.0000 0.00000 + 2.00000 0.0000 0.00000 + 0.00000 2.0000 0.00000 + + + + diff --git a/examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-nome b/examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-nome new file mode 100644 index 00000000..e62da5ca --- /dev/null +++ b/examples/band_unfolding/twisted_bilayer_graphene_13.2degree/wt.in-nome @@ -0,0 +1,234 @@ + &TB_FILE + Hrfile = 'tbg_hr.dat' + / + + + !> bulk band structure calculation flag + &CONTROL + BulkBand_Unfold_line_calc = T + BulkBand_Unfold_plane_calc = F + Matrix_Element_calc = F + / + + &SYSTEM + NumOccupied = 14 ! NumOccupied + SOC = 0 ! without + E_FERMI = 0.00 ! e-fermi + / + + &PARAMETERS + Eta_Arc = 0.050 ! infinite small value, like brodening + E_arc = -1.3 ! energy contour plot + OmegaNum_unfold =600 ! omega number + OmegaMin = -13.0 ! energy interval + OmegaMax = 7.0 ! energy interval + Nk1 =201 ! number k points + Nk2 =201 ! number k points + photon_energy_arpes = 50 + penetration_lambda_arpes = 3 + polarization_xi_arpes = 1.57 + polarization_alpha_arpes = 1.57 + polarization_phi_arpes = 0.0 + polarization_delta_arpes = 0.00 + / + + + LATTICE + Angstrom + 10.714800 0.000000 0.000000 + 5.357390 9.279270 0.000000 + 0.000000 0.000000 20.000000 + + ATOM_POSITIONS + 76 + Direct + C 0.105263 0.736842 0.300000 + C 0.245613 0.719298 0.300000 + C 0.263157 0.842105 0.300000 + C 0.403508 0.824561 0.300000 + C 0.421052 0.947368 0.300000 + C 0.561402 0.929824 0.300000 + C 0.052631 0.368421 0.300000 + C 0.192982 0.350877 0.300000 + C 0.210526 0.473684 0.300000 + C 0.350876 0.456140 0.300000 + C 0.368420 0.578947 0.300000 + C 0.508771 0.561403 0.300000 + C 0.526315 0.684210 0.300000 + C 0.666665 0.666666 0.300000 + C 0.684209 0.789473 0.300000 + C 0.824559 0.771930 0.300000 + C 0.842103 0.894737 0.300000 + C 0.982454 0.877193 0.300000 + C 0.999998 1.000000 0.300000 + C 0.140350 0.982456 0.300000 + C 0.157894 0.105263 0.300000 + C 0.298245 0.087719 0.300000 + C 0.315789 0.210526 0.300000 + C 0.456139 0.192982 0.300000 + C 0.473683 0.315789 0.300000 + C 0.614034 0.298246 0.300000 + C 0.631577 0.421053 0.300000 + C 0.771928 0.403509 0.300000 + C 0.789472 0.526316 0.300000 + C 0.929822 0.508772 0.300000 + C 0.947366 0.631579 0.300000 + C 0.087719 0.614035 0.300000 + C 0.578946 0.052632 0.300000 + C 0.719297 0.035088 0.300000 + C 0.736840 0.157895 0.300000 + C 0.877191 0.140351 0.300000 + C 0.894735 0.263158 0.300000 + C 0.035088 0.245614 0.300000 + C 0.245613 0.035088 0.468000 + C 0.368420 0.052632 0.468000 + C 0.614034 0.087719 0.468000 + C 0.736840 0.105263 0.468000 + C 0.052631 0.578947 0.468000 + C 0.035088 0.719298 0.468000 + C 0.157894 0.736842 0.468000 + C 0.140350 0.877193 0.468000 + C 0.263157 0.894737 0.468000 + C 0.000000 0.000000 0.468000 + C 0.105263 0.157895 0.468000 + C 0.087719 0.298246 0.468000 + C 0.210526 0.315789 0.468000 + C 0.192982 0.456140 0.468000 + C 0.315789 0.473684 0.468000 + C 0.298245 0.614035 0.468000 + C 0.421052 0.631579 0.468000 + C 0.403508 0.771930 0.468000 + C 0.526315 0.789473 0.468000 + C 0.508771 0.929824 0.468000 + C 0.631577 0.947368 0.468000 + C 0.350876 0.192982 0.468000 + C 0.473683 0.210526 0.468000 + C 0.456139 0.350877 0.468000 + C 0.578946 0.368421 0.468000 + C 0.561402 0.508772 0.468000 + C 0.684209 0.526316 0.468000 + C 0.982454 0.140351 0.468000 + C 0.666665 0.666666 0.468000 + C 0.789472 0.684210 0.468000 + C 0.771928 0.824561 0.468000 + C 0.894735 0.842105 0.468000 + C 0.877191 0.982456 0.468000 + C 0.719297 0.245614 0.468000 + C 0.842103 0.263158 0.468000 + C 0.824559 0.403509 0.468000 + C 0.947366 0.421053 0.468000 + C 0.929822 0.561403 0.468000 + + PROJECTORS + 76*1 + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + C pz + + +LATTICE_UNFOLD +Angstrom +2.255748 0.976764 0.0000000 +0.281968 2.441914 0.0000000 +0.000000 0.000000 20.000000 + +ATOM_POSITIONS_UNFOLD +2 +Direct +C 0.000000 0.000000 0.300000 +C 0.666667 0.666667 0.300000 + +PROJECTORS_UNFOLD +2*1 ! number of projectors +C pz +C pz + +SELECTED_ATOMS +1 +1-38 + + +SURFACE + 1 0 0 + 0 1 0 + + +KPATH_BULK ! k point path +4 ! number of k line only for bulk band + M 0.50000 1.0000 0.00000 K 0.33333 0.66667 0.00000 + K 0.33333 0.66667 0.00000 G 0.00000 0.00000 0.00000 + G 0.00000 0.00000 0.00000 K -0.33333 -0.66667 0.00000 + K -0.33333 -0.66667 0.00000 M -0.50000 -1.0000 0.00000