Of course there is a reason, but not necessarily a good one. If you are "restarting from an incomplete calculation", I guess that the code overwrites the input coordinates with the current ones. The symmetry should be the same, but sometimes numerical noise breaks the symmetry. It is impossible to say more without an example.
Paolo On Thu, Feb 23, 2017 at 8:56 AM, Pascal Boulet <[email protected]> wrote: > Dear all, > > I am running a structural optimization with QE 6.0. The structure is > orthorhombic, ibrav=8, with 8 symmetry elements. The first run did not > converge so I have to restart it. But as I restart it, the number of > symmetry is now 4, there is a descent of symmetry. I shall say that I use > the space_group option with COORDINATES crystal_sg. But the problem remains > if I put all the coordinates (unsurprisingly). > > Is there a reason for this, and can I avoid this? > > Thank you > Best regards > Pascal > > - > Pascal Boulet - MCF HDR, Resp. L2 MPCI - DEPARTEMENT CHIMIE > Aix-Marseille Université - ST JEROME - Avenue Escadrille Normandie Niemen - > 13013 Marseille > Tél: +33(0)4 13 55 18 10 - Fax : +33(0)4 13 55 18 50 > Site : http://madirel.univ-amu.fr/pages_web_BOULET_PASCAL/annuaire - Email : > [email protected] > > > > > > _______________________________________________ > 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
