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.
The pseudopotentials for Cu, Ag and Au
Moderators: Global Moderator, Moderator
-
lgxyz
- Newbie
- Posts: 9
- Joined: Wed Sep 01, 2010 8:09 am
The pseudopotentials for Cu, Ag and Au
Last edited by lgxyz on Tue Sep 17, 2013 4:24 pm, edited 1 time in total.
-
support_vasp
- Global Moderator
- Posts: 1817
- Joined: Mon Nov 18, 2019 11:00 am
Re: The pseudopotentials for Cu, Ag and Au
Hi,
We're sorry that we didn’t answer your question. This does not live up to the quality of support that we aim to provide. The team has since expanded. If we can still help with your problem, please ask again in a new post, linking to this one, and we will answer as quickly as possible.
Best wishes,
VASP