On Sun, 2013-05-19 at 19:25 +0100, Banafshe Noori wrote: > conv_thr = 1.0d-11 usually you shouldn't need such a small threshold P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222