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The pseudopotentials for Cu, Ag and Au

Posted: Tue Sep 17, 2013 4:24 pm
by lgxyz
hi,
I note that the pseudopotential for Cu has the parameter of VRHFIN =Cu: d10p1, while that of Ag and Au is s1d10. Note that the valence state of Cu, Ag and Au is d10s1. What is the reason that Cu uses d10p1 and Ag/Au uses d10s1? Thanks for any suggestions.

Re: The pseudopotentials for Cu, Ag and Au

Posted: Thu Sep 12, 2024 7:08 am
by support_vasp

Hi,

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