[Pw_forum] Pseudoptential for Nd

[Javier Antonio Montoya]

Hi Paolo

On Fri, May 9, 2008 at 11:05 AM, Paolo Giannozzi <giannozz at nest.sns.it>
wrote:

> Javier Antonio Montoya wrote:
>
as I already mentioned several times in this forum: the problem with
> such elements is not much the pseudopotential (which IS anyway a
> problem: generating ultrasoft PP's for those elements is a full-time
> job) but the reliability of the current DFT. Years ago I tried something
> with Pr, with less than moderate success. I'll try to locate those
> files if they still exists.
>

> Paolo
> --


Thanks a lot, I would really appreciate if you can find your Pr pseudo, I am
willing to take that risk. Same regarding the other ones, in case somebody
already have them.  The matter is that experimentally we already have the
Raman and Infrared peak positions, plus the lattice constants, therefore, it
will be pretty easy to decide whether or not the results make some sense and
then, to use them to support some microscopic analysis of the physics that
is going on in our samples. Each material contains a single rare-earth
element but it also contains oxygen and iron, I think there isn't a big risk
on using the ones available from the repository in PWscf.org for those other
two, therefore I just need to satisfy the NLCC, Van-US, PBE requirement also
for the rare-earths in order to make them match.

Cheers,

Javier.
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