[QE-users] Symmetry Lost

[Paolo Giannozzi]

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