On Sat, Sep 15, 2018 at 10:09 AM, Carina Backtorp < [email protected]> wrote:
> > 1) When doing an vc-relax calculation in espresso, I expected that once > the symmetry was given (ibrav=1) espresso should keep the symmetry during > all the calculation > it does. Note however that the symmetry of the lattice is just part of the story. QE finds the starting symmetry of the crystal, and this is what is kept during the run (although occasionally, numerical noise and poor convergence may lead to the loss of the original symmetry). If the starting symmetry is not cubic, the final cell may lose its original cubic aspect. Also note that QE uses its own criteria for symmetry, that may differ from criteria used by other codes, so something that QE deems cubic may be classified as orthorhombic by a pickier code Paolo > > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- 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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