Setting a different PAW dataset (ASE/GPAW)

jmangeri · May 9, 2023, 12:55pm

Hello,

In Vanadium — GPAW we have two possibilities, vanadium with 5 valence electrons and vanadium with 13 valence electrons.

What flag sets this in a typical GPAW calculation? I.e. how do I overwrite the default behavior?

Thanks!

jmangeri · May 17, 2023, 9:13am

So I guess the answer to this is

calc = GPAW(…,
setups={‘V’: ‘5’},
…)