Hi Phil, you mentiond the catep2cube tool. Is there some easily accessible castep2cube documentation I could access on ARCHER2 or SCARF?

I have run an NVT AIMD spin-polarised calculation on an isolated O2 molecule in a box. I would like to perform motional averaging of the O2 spin density. My understanding was that one could...

24 January 2025 9,437 0 View