On Sat, 2013-06-01 at 17:18 +0200, paolo paoli100 wrote: > I set atomic positions of the first and last image, but after running > the first iteration, the file.crd has showed atomic positions > different from the ones I choose. In the last image, a ?-? appeared > before the ?x? coordinate of an oxygen. [...] > How can I deal with this problem?
are you sure it is a problem? are the two positions, the original and the modified one, really different, i.e. not equivalent by a lattice translation? P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
