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Add note about mis-matching bulk/defect supercells to dev to-do notes
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kavanase committed Oct 21, 2024
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- Could also add an optional right-hand-side y-axis for defect concentration (for a chosen anneal temp) to our TLD plotting (e.g. `concentration_T = None`) as done for thesis, noting in docstring that this obvs doesn't account for degeneracy!
- Separate `dist_tol` for interstitials vs (inequivalent) vacancies/substitutions? (See Xinwei chat) Any other options on this front?
- Also see Fig. 6a of the `AiiDA-defects` preprint, want plotting tools like this
- Could add support for bulk supercells which mis-match the defect supercells, using the `orient_s2_like_s1` functions in `configurations` (to get the transformed bulk), and then atom mapping to account for eFNV corrections (site potentials), and can transform `LOCPOT` data for FNV correction with e.g. https://github.com/materialsproject/pyrho/blob/2c35912d667e65d7f9d54d63a3693ad6e014a401/src/pyrho/charge_density.py#L365 – but, a lot of work for (hopefully) a rare use case (sometimes caused by mismatching versions) and minimal extra work to fix (user just needs to recalculate bulk single-shot). Maybe just add a note to troubleshooting page about this warning and how it can be fixed using `orient_s2_like_s1` to get the corresponding bulk supercell? (TODO!)
- Kumagai GKFO and CC diagram corrections. Implemented in `pydefect` and relatively easy to port?
- 2D corrections; like `pydefect_2d`, or recommended to use SCPC in VASP?
- Can we add an option to give the `pydefect` defect-structure-info output (shown here https://kumagai-group.github.io/pydefect/tutorial.html#check-defect-structures) – seems quite useful tbf
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