[Pw_forum] 6 symmetry operators not found in MgCl2

david Foster davidfoster751 at yahoo.com
Mon Dec 23 14:39:14 CET 2013

Thanks Paolo. Does this subject (ignoring some symmetry operations) changes final energy.


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.
 Paolo Giannozzi, Dept.
 Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
 Phone +39-0432-558216, fax +39-0432-558222 
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