On Feb 4, 2012, at 10:16 , Paolo Giannozzi wrote: > has it happened in the last scf cycle, after convergence was > reached? is a rather curos case I meant "curious 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