Structural optimization doesn't break the symmetry. The final symmetry - the one found by the code, I mean - should be the same as the initial one.
On Wed, Apr 5, 2017 at 2:46 AM, hqtst42 <[email protected]> wrote: > In the input file, there are the atomic coordinates for only one > molecule, and with the symmetry operation, I expect 4 equivalent > molecules per unit cell. Yet, the structure optimisation results in 2 > pairs of 2 equivalent molecules per unit cell. I would like to explain > to the program not to break the symmetry. > > Le 2017/04/04 à 21:45, Paolo Giannozzi a écrit : >> What do you mean by "results with multiplicity 1" and "Wyckoff multiplicity? >> >> On Tue, Apr 4, 2017 at 12:08 PM, hqtst42 <[email protected]> wrote: >>> Dear everyone, >>> >>> In the enclosed input file, I set atomic coordinates of all equivalent atoms >>> with crystal_sg and the space group. >>> >>> This should give results with a multiplicity of 1, but I have instead a >>> multiplicity of 2 in the output file. >>> How can I force the program to conserve the Wyckoff multiplicity taken as an >>> input ? >>> All in QE v 6.0 >>> >>> Many thanks in advance, >>> >>> Henri Colaux >>> Research associate >>> RIKEN Yokohama >>> >>> _______________________________________________ >>> Pw_forum mailing list >>> [email protected] >>> http://pwscf.org/mailman/listinfo/pw_forum >> >> > > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum -- Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche, Univ. Udine, via delle Scienze 208, 33100 Udine, Italy Phone +39-0432-558216, fax +39-0432-558222 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
