aiidalab / aiidalab/aiidalab-qe
Adding more features to PDOS Setting panel or WorkChain
Aberta
enhancement
- Linguagem predominante
- Python
- Estrelas
- 33
- Forks
- 25
- Merge médio
- 6h 7min
- PRs com merge (30d)
- 8
Descrição
The user should have some flexibility when setting a PDOS calculation ,
for example the `degauss` gaussian broadening, if not provided it uses the one from `pw.x`
Another one that could be interesting `diag_basis` in case you are working with transition metals or would like to check the effect on projecting on the orthogonalized atomic orbitals.
Or `kresolveddos` in which we can modify the workchain to do it from the BandsWorkChain SCF
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