diff --git a/example/example2/Fe_soc.tar.gz b/example/example2/Fe_soc.tar.gz index fb21ee0..f2691c9 100644 Binary files a/example/example2/Fe_soc.tar.gz and b/example/example2/Fe_soc.tar.gz differ diff --git a/example/example2/README.md b/example/example2/README.md index 39c572e..44bbff7 100644 --- a/example/example2/README.md +++ b/example/example2/README.md @@ -9,20 +9,7 @@ __NOTE__: `ISYM=-1` is recommended for SOC calculations. 3. Run VASP in `2-band` to get bandstructure. Inspect which bands do we want to wannierize. 4. Copy `WAVECAR` and `CHGCAR` to `3-wannier_gen` and VASP to get `.mmn`, `.amn`, `.spn` file. 5. Run wannier90.x in `3-wannier_gen` to get `wannier90.chk` file. -6. Run postw90.x in `3-wannier_gen` to get plottable bandstructure with spin expectations. - -7. Un-comment the following in `wannier90.win` in `3-wannier_gen`: -``` -kslice = true -kslice_task = fermi_lines -kslice_fermi_lines_colour = spin -fermi_energy = 5.4020 -kslice_2dkmesh = 200 200 -kslice_corner = 0.0 0.0 0.0 -kslice_b1 = 0.5 -0.5 -0.5 -kslice_b2 = 0.5 0.5 0.5 -``` -and comment out: +6. Un-comment the following in `wannier90.win` in `3-wannier_gen`: ``` kpath = true kpath_task = bands @@ -44,8 +31,29 @@ G 0.0 0.0 0.0 P 0.75 0.25 -0.25 P 0.75 0.25 -0.25 N 0.5 0.0 0.0 end kpoint_path ``` +Then, run postw90.x in `3-wannier_gen` to get bandstructure plot with spin expectations. + + + + + +7. Undo what we just did in set 6, then, un-comment the following in `wannier90.win` in `2-wannier_gen`: +``` +kslice = true +kslice_task = fermi_lines +kslice_fermi_lines_colour = spin +fermi_energy = 5.4020 +kslice_2dkmesh = 200 200 +kslice_corner = 0.0 0.0 0.0 +kslice_b1 = 0.5 -0.5 -0.5 +kslice_b2 = 0.5 0.5 0.5 +``` Then, re-run postw90.x in `3-wannier_gen` to get fermi slice plot with spin expectations. + + + + ## More ideas - Inspect spin decomposed bandstructure, do you see the SOC-induced avoided band crossing? - Change spin quantization axis, then re-run `wannier90.x`. Check the shape of the 1st Wannier function. diff --git a/example/example2/pic/Band_spin_exp.png b/example/example2/pic/Band_spin_exp.png new file mode 100644 index 0000000..467da41 Binary files /dev/null and b/example/example2/pic/Band_spin_exp.png differ diff --git a/example/example2/pic/Fermi_slice_spin_exp.png b/example/example2/pic/Fermi_slice_spin_exp.png new file mode 100644 index 0000000..04aee0b Binary files /dev/null and b/example/example2/pic/Fermi_slice_spin_exp.png differ diff --git a/example/example3/README.md b/example/example3/README.md index e5a91e0..84f0cc6 100644 --- a/example/example3/README.md +++ b/example/example3/README.md @@ -29,7 +29,10 @@ end kpoint_path ``` Then, run postw90.x in `2-wannier_gen` to get k-resolve SHC in a band structure plot. -![Band_SHC](./Band_SHC.png) + + + + 6. Undo what we just did in set 5, then, un-comment the following in `wannier90.win` in `2-wannier_gen`: @@ -43,7 +46,9 @@ kslice_2dkmesh = 200 200 ``` Then, re-run postw90.x in `2-wannier_gen` to get k-resolve SHC plotted in a fermi slice. -![K_slice_SHC](./K_slice_SHC.png) + + + 7. Undo what we just did in set 6, then, un-comment the following in `wannier90.win` in `2-wannier_gen`: @@ -60,7 +65,9 @@ fermi_energy_step = 0.1 ``` Then, re-run postw90.x in `2-wannier_gen` to get fermi sweeping plot of SHC. -![Fermi_SHC](./Fermi_SHC.png) + + + 8. Undo what we just did in set 7, then, un-comment the following in `wannier90.win` in `2-wannier_gen`: ``` @@ -77,7 +84,10 @@ end kpoint_path ``` Then, re-run postw90.x in `2-wannier_gen` to get Wannier interpolated band structure. -![Wannier_band](./Wannier_band.png) + + + + ## More ideas - Inspect spin decomposed bandstructure, do you see the SOC-induced avoided band crossing? diff --git a/example/example3/Band_SHC.png b/example/example3/pic/Band_SHC.png similarity index 100% rename from example/example3/Band_SHC.png rename to example/example3/pic/Band_SHC.png diff --git a/example/example3/Fermi_SHC.png b/example/example3/pic/Fermi_SHC.png similarity index 100% rename from example/example3/Fermi_SHC.png rename to example/example3/pic/Fermi_SHC.png diff --git a/example/example3/K_slice_SHC.png b/example/example3/pic/K_slice_SHC.png similarity index 100% rename from example/example3/K_slice_SHC.png rename to example/example3/pic/K_slice_SHC.png diff --git a/example/example3/Wannier_band.png b/example/example3/pic/Wannier_band.png similarity index 100% rename from example/example3/Wannier_band.png rename to example/example3/pic/Wannier_band.png