[QE-users] Symmetry Lost

Paolo Giannozzi p.giannozzi at gmail.com
Thu Dec 20 18:43:31 CET 2018

On Thu, Dec 20, 2018 at 3:13 PM Offermans Willem <willem.offermans at vito.be>

During the optimisations, the system loses its S2 symmetry. This is not
> logical to my opinion. If I put a system with S2 symmetry in and perform a
> geometry optimisation, how can this symmetry disappear.

it doesn't, unless either the symmetry wasn't recognized from the
beginning, or one optimizes under symmetry-breaking constraints, or in some
unfortunate cases of buildup of numerical noise. Plain structural
optimization (at fixed cell) of your system does not break anything.

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
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