[Pw_forum] Ni.pbe-sp-mt_gipaw.UPF: one pseudopotential for two oxidation states?

[giannozz at democritos.it]

Quoting Merlin Meheut <merlin.meheut at lmtg.obs-mip.fr>:

> Said otherwise, I would be very interested in a pseudopotential 
> transferable from Ni metal to compounds where Ni is ionic. I will 
> give a try at generating it, but would be very interested in some 
> hints on this matter.

good luck. In my opinion, you should put 3s and 3p semicore states in 
valence. Ni.pbe-sp-mt_gipaw.UPF does that, by the way, if the
naming is correct; Ni.pbe-nd-rrkjus.UPF doesn't

Paolo

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