Alex Squires
Alex Squires
two different calculations on the same system (LiF).
Seems like they are too big. I could rerun with a coarse DOS?
> (should these give the same result in both cases? In the output above the energies and integrated DOS appear different?) I would have assumed so (the only thing that...
[DOSCAR_non_spin_polarised.txt](https://github.com/bjmorgan/vasppy/files/6953906/DOSCAR_non_spin_polarised.txt) [DOSCAR_spin_polarised.txt](https://github.com/bjmorgan/vasppy/files/6953913/DOSCAR_spin_polarised.txt)
Sorry for the late response, this does fix the initial issue.
Yeah, dw this is all on the list, should be ready to go by the end of the week, I sort of trashed everything to start again (for about the...
@adair-nicolson , could you re-parse your Cu2SiSe3 data now that everything is relatively final and I can add the grid searching stuff back in?
@kavanase proposing this as the full functionality - do you want to take a look at the example ipynb while I finish off the tests before I get to comfortable?
todo: - [ ] chemical potential consistency with other parts of doped - [x] default handling for multiplicity scaling - [x] rename `exceptions` - [x] finish docstrings - [x] pre-commit...
Mostly there, just checks and warning suppression to go On Sat, 6 Apr 2024, 19:51 Seán Kavanagh, ***@***.***> wrote: > @alexsquires are you still working away > on this or...