[Pw_forum] Praseodymium Pseudopotential(s)

Vo, Trinh (388C) Trinh.Vo at jpl.nasa.gov
Tue Aug 31 20:08:26 CEST 2010

Hi Stefano,

Thank you very much for sharing your data. After searching the literature, I
also see DFT+U is a solution for the elements having f-electrons. One other
solution that I think it might also work is to use hybrid functional.



On 8/31/10 6:09 AM, "Stefano Fabris" <fabris at democritos.it> wrote:

> Hi Paul (and Trinh Vo),
> unfortunately I do not have a specific experience with Pr or Yb, but
> you are welcome to take as a starting point the parameters I used for
> the Ce PP. In attachment you may find some input files for
> pseudopotentials we have generated some years ago by using the
> Vanderbilt code (http://www.physics.rutgers.edu/~dhv/uspp/, version
> 734). I have tested the pseudo on the properties of CeO2-based
> materials only. In my experience, semicore states were very important
> while adding more projectors to the f channel made little difference.
> This may however be very element-dependent. In any case, as noted by
> Stefano de Gironcoli, the self-interaction error is a serious issue in
> rare-earth materials and the DFT+U approach is one way to cope with it.
> Finally, I could also find some material on Pr that was sent to me
> many years ago by Paolo Giannozzi. I do not think that it was ever
> used, so again, no guarantee, but maybe you can find it useful.
> You can refer to me if you have questions that are too specific for
> the forum, I will be happy to contribute as far as I can. Hope it helps.
> Yours sincerely,
> Stefano

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