On Thu, Dec 20, 2018 at 3:13 PM Offermans Willem <[email protected]> wrote:
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 -- 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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