[Pw_forum] Pseudopotential for Nd

Paolo Giannozzi giannozz at nest.sns.it
Tue Jun 26 09:55:10 CEST 2007


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
---
Paolo Giannozzi, Democritos and University of Udine, Italy





More information about the users mailing list