Dear Paolo, Thanks for your reply and comments.
Concerning your suggestions, I'm afraid that I've should have said that the metal I am working with is Tungsten. What I am trying to do is to reproduce some results appeared in the literature, particularly those related to the formation energy of light atom impurities. Poor results are achieved not only with H but with He as well (using the H/He PPs provided at QE's). I've resolved to generate my own W PP in order to gain computer speed by considering only 6 valence electrons. Finally may I say that some members of my group have been able to reproduce the menitoned results with quite good accuracy, using a different PAW code. Thanks once again. Dar?o. 2012/10/16 Paolo Giannozzi <giannozz at democritos.it>: > 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 > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
