On Jul 18, 2012, at 7:30 , bamidele ibrahim wrote: > from cdiaghg : error # 42 > diagonalization (ZHEGV*) failed
you should first of all check your atomic positions: they look strange to me. This message is very often a consequence of strange input atomic positions, such as almost overlapping atoms 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
