Hello guys. please, any idea(s) on what parameters to change on materials science studio?

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Serkan Güldal

Perhaps you should consider a finer calculation?

Can you share input information if it does not help?

Philip James Hasnip

What do you mean by "CASTEP of the same optimization usually fails". Does the calculation stop with an error? Crash? Give a result that you don't expect?

I'm happy to help, but I need a bit more information... Perhaps you could share an input param and cell file, and a sample output file?

All the best,

Phil Hasnip

(CASTEP developer)