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 ---------------------------------------------------------------- This message was sent using IMP, the Internet Messaging Program.
