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
