On Tue, 2013-11-26 at 21:18 +0100, Paolo Giannozzi wrote: > very large forces (especially those around images 11 !!)
... and a very high energy, more than 36 Ry higher than for all other points. I would definitely have a closer look at point 11 P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
