Dear all, Thank you for your answers. I am trying to reproduce it with a smaller system… I indeed restart from an incomplete calculation.
Pascal Le 23 févr. 2017 à 21:45, Paolo Giannozzi <[email protected]> a écrit : > 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 _______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
