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kavanase committed Nov 1, 2023
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9 changes: 0 additions & 9 deletions docs/Dev_ToDo.md
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- Docs:
- Create GGA practice workflow, for people to learn how to work with doped and defect calculations
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- Add note about `NUPDOWN` for triplet states (bipolarons or dimers (e.g. C-C in Si apparently has ~0.5 eV energy splitting (10.1038/s41467-023-36090-2), and O-O in STO from Kanta?)).
- Add our recommended workflow (gam, NKRED, std, ncl). See https://sites.tufts.edu/andrewrosen/density-functional-theory/vasp/ for some possibly useful general tips.
========
- Add note about `NUPDOWN` for triplet states (bipolarons or dimers (e.g. C-C in Si apparently has ~0.5 eV energy splitting (10.1038/s41467-023-36090-2), and 0.4 eV for O-O in STO from Kanta, but smaller for VCd bipolaron in CdTe)).
- Add our recommended workflow (gam, NKRED, std, ncl). See https://sites.tufts.edu/andrewrosen/density-functional-theory/vasp/ for some possibly useful general tips.
- Update parsing notebook to reflect preferred usage of eFNV correction (rather than FNV with LOCPOTs).
- Dielectric should be aligned with the x,y,z (or a,b,c) of the supercell right? Should check, and note this in the tutorial
- Note that bandfilling corrections are no longer supported, as in most cases they shouldn't be used anyway, and if you have band occupation in your supercell then the energies aren't accurate anyway as it's a resonant/shallow defect, and this is just lowering the energy so it sits near the band edge (leads to false charge state behaviour being a bit more common etc). If the user wants to add bandfilling corrections, they can still doing this by calculating it themselves and adding to the `corrections` attribute. (Link our code in old `pymatgen` for doing this)
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- Cite https://iopscience.iop.org/article/10.1088/1361-648X/acd3cf for validation of Voronoi tessellation
approach for interstitials, but note user can use charge-density based approach if needing to be
super-lean for some reason. Can use SMTG wiki stuff for this.
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- Note that charge states are guessed based on different factors, but these rely on auto-determined
oxidation states and can fail in weird cases. As always please consider if these charge states are
reasonable for the defects in your system. (i.e. low-symmetry, amphoteric, mixed-valence cases etc!)
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========
- Note cases where we expect default charge states to not be appropriate (e.g. mixed ionic-covalent systems, low-symmetry systems and/or with amphoteric species), often better to test more than necessary to be thorough! (And link Xinwei stuff, Ke F_i +1 (also found with our Se and Alex's Ba2BiO6)) – i.e.
use your f*cking head!
- And particularly when you've calculated your initial set of defect results! E.g. with Sb2Se3, all antisites and interstitials amphoteric, so suggests you should re-check amphotericity for all vacancies
- Note about rare cases where `vasp_gam` pre-relaxation can fail (e.g. Wenzhen's case); extremely disperse bands with small bandgaps, where low k-point sampling can induce a phase transition in the bulk structure. In these cases, using a special k-point is advised for the pre-relaxations. You can get the corresponding k-point for your supercell (given the primitive cell special k-point) using the `get_K_from_k` function from `easyunfold`, with the `doped` `supercell_matrix`.
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- Show quick example case of the IPR code from `pymatgen-analysis-defects` (or from Adair code? or others?)
- Should flick through other defect codes (see
https://shakenbreak.readthedocs.io/en/latest/Code_Compatibility.html, also `AiiDA-defects`) and see if
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