On Mon, 2013-12-23 at 02:23 -0800, david Foster wrote: > the program report "this is supercell, fractional > translations are ignored". > > How can force the program to use them.
you cannot. More exactly: you have to find a way to choose fractional translations in such a way that the group of symmetry operations is a group in the mathematical sense of the term; then implement it. I have never found a safe and simple way to do that. P. -- Paolo Giannozzi, Dept. Chemistry&Physics&Environment, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222
