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Beautify examples: add subfolder for pictures, resize pictures.
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Chengcheng-Xiao committed Jun 30, 2021
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36 changes: 22 additions & 14 deletions example/example2/README.md
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Expand Up @@ -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
Expand All @@ -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.

<img src="https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/dev/example/example2/pic/Band_spin_exp.png" width="50%" height="50%">

<!-- ![Band_spin_exp](./pic/Band_spin_exp.png) -->

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.

<img src="https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/dev/example/example2/pic/Fermi_slice_spin_exp.png" width="50%" height="50%">

<!-- ![Fermi_slice_spin_exp](./pic/Fermi_slice_spin_exp.png) -->

## 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.
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18 changes: 14 additions & 4 deletions example/example3/README.md
Original file line number Diff line number Diff line change
Expand Up @@ -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)
<img src="https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/dev/example/example3/pic/Band_SHC.png" width="50%" height="50%">


<!-- ![Band_SHC](./pic/Band_SHC.png) -->


6. Undo what we just did in set 5, then, un-comment the following in `wannier90.win` in `2-wannier_gen`:
Expand All @@ -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)
<img src="https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/dev/example/example3/pic/K_slice_SHC.png" width="50%" height="50%">

<!-- ![K_slice_SHC](./pic/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`:
Expand All @@ -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)
<img src="https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/dev/example/example3/pic/Fermi_SHC.png" width="50%" height="50%">

<!-- ![Fermi_SHC](./pic/Fermi_SHC.png) -->

8. Undo what we just did in set 7, then, un-comment the following in `wannier90.win` in `2-wannier_gen`:
```
Expand All @@ -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)
<img src="https://raw.githubusercontent.com/Chengcheng-Xiao/VASP2WAN90_v2_fix/dev/example/example3/pic/Wannier_band.png" width="50%" height="50%">


<!-- ![Wannier_band](./pic/Wannier_band.png) -->

## More ideas
- Inspect spin decomposed bandstructure, do you see the SOC-induced avoided band crossing?
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