[Pw_forum] Pseudoptential for Nd

[Paolo Giannozzi]

Javier Antonio Montoya wrote:

> Is there anyone in the forum who can provide me with a pseudo-potential 
> (nonlinear core-correction + ultrasoft + PBE) for any of the following 
> elements?  :  Sm, Nd, Pr, Ce  .  We are running experiments that include 
> those elements and I could provide feedback on how well those pseudos 
> reproduce experimental properties, such as vibrational spectra and 
> lattice parameters at different pressure conditions; in order to include 
> them in the PWscf.org web page.  Nd is the one that we are going to 
> measure first, so, getting that one would be cool.

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