On Tue, 2013-04-23 at 03:56 -0400, Robert Hembree wrote: > I suspect that the Ba.pbe-nsp-van.UPF pseudopotenial file will meet > your needs.
it has 10 electrons in valence, not 20. I don't think there are any PP's for Ba with 20 electrons in the PP library of QE. It shouldn't be difficult to generate a norm-conserving one with 20 valence electrons, but it will be very hard. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222