Thanks Paolo. Does this subject (ignoring some symmetry operations) changes final energy.
Regards David Foster Ph.D. Student of Chemistry -------------------------------------------- On Mon, 12/23/13, Paolo Giannozzi <paolo.giannozzi at uniud.it> wrote: Subject: Re: [Pw_forum] 6 symmetry operators not found in MgCl2 To: pw_forum at pwscf.org Date: Monday, December 23, 2013, 4:02 AM 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 _______________________________________________ Pw_forum mailing list Pw_forum at pwscf.org http://pwscf.org/mailman/listinfo/pw_forum
