Not sure about the origin of the problem, but this: > ecutwfc = 105, > ecutrho = 350, is rather dangerous (ecutrho should be at least 4*ecutwfc) Paolo -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222