Setting correct cutoff/convergence criteria
mattwa... at gmail.com
Mon Jul 10 17:35:44 UTC 2017
> Thanks for your suggestions. After playing around with the parameters, I
> figured the Extrapolation issue and cut-off issue (so fixed that).
> I already see improvement in time after some trials. I am wondering though
> which method would be best for extrapolation: ASPC etc.
I'd stick with ASPC. PS is maybe a bit faster for geo_opt, but ASPC should
be good and robust.
> I haven't switched to GAPW though. I will try that.
Only needed really when you have some elements that need stupidly large
cutoff (F, Na, Mg) with normal pseudos. It does tend to make forces a bit
more accurate, so can speed up final convergence a lot too.
> Can you please elaborate on "Mixing and broyden optimizer will be
> moderately inefficient for insulators"
> and a possible alternative.
> The Orbital Transform (OT) method is CP2Ks flagship optimizer for
insulators. For a smallish system
would be my default setup.
for large systems (>500 atoms or so)
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