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materialsproject / atomate2

atomate2 is a library of computational materials science workflows
https://materialsproject.github.io/atomate2/
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Projections in VASP #201

Open JaGeo opened 1 year ago

JaGeo commented 1 year ago

@utf , I saw this updated wiki page of VASP recently: https://www.vasp.at/wiki/index.php/LORBIT

It might be interesting to keep this in mind for future changes. LORBIT=14 seems to be recommended now and LORBIT=12 needs to be run without symmetry for VASP versions older than VASP 6.

utf commented 1 year ago

Thanks for this suggestion. I think using ISMEAR=14 makes a lot of sense. We might have to couple it with a custodian feature that fixes it back to 11 if an error occurs (e.g with older versions of VASP)

JaGeo commented 1 year ago

Probably and where one switches off symmetry.

jmmshn commented 11 months ago

Additional note on this. I think ISMEAR=-5 + LORBIT=11 + NEDOS=3600 is extremely slow now due to interactions between the major changes made to the tetrahedron method and other parts of the VASP code.

I have not been able to finish the vast majority of these (fairly standard) calculations.

JaGeo commented 11 months ago

Did they maybe simply switch off the symmetry as a fix 😬

jmmshn commented 11 months ago

So the entire tetrahedron method was reimplemented to be a bit more modern. I have not examined the original VASP5 code enough to say for sure.