On Fri, 2012-10-12 at 16:18 +0200, Dar?o Fdez-Pello Lois wrote: > However, awful results are shown when adding a light impurity atom, > namely H. For H, I've tried all PPs provided at QE's site.
do not assume that if something goes wrong, the pseudopotential is to blame. There are systems that are not well described by dft (transition metals often falls uin such category). You should first of all verify what you get in some simple cases, e.g. a metal hydride P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
