On Dec 23, 2009, at 3:51 , Fan Yang wrote: > Which result is more reasonable? this is not the correct answer. The correct answer is "which result is closer to convergence (assuming that I did things properly)"? P. --- Paolo Giannozzi, Dept of Physics, University of Udine via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222