[Pw_forum] Pseudopotential for Nd

[Paolo Giannozzi]

On Jun 25, 2007, at 15:54 , Nkrumah-Buandoh George_Kofi wrote:

> I need an Ultrasoft Vanderbilt pseudopotentials for Neodymium.
> It is available at the pwscf web site.

no it isn't, and it is not trivial to generate one. Also note that DFT
may easily yield an incorrect f electron configuration. LDA+U may
be needed.

Paolo
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Paolo Giannozzi, Democritos and University of Udine, Italy