On Mar 4, 2012, at 10:53 , Abdeslam HOUARI wrote: > what do I change in input file for obtaining correct answer? what about having a look at what the user guide says about this case? P. --- Paolo Giannozzi, Dept of Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222