On Wed, Jan 31, 2018 at 6:28 PM, Yin Li <[email protected]> wrote: > > I downloaded a XRD result of a crystal from CCDC. The cif file shows it > has a space group of P2_12_12_1. I found after geometry optimization in > PWscf, the symmetry has been reduced into P2_1. > The final symmetry found by PWscf is the same as the initial symmetry found by PWscf (please check: the code should stop otherwise). This may differ from the expected symmetry for reason that are explained in some detail in the documentation and in the FAQ
Paoo > Is there any option or method to keep the symmetry invariant during > geometry optimization in PWscf? > > > > Thanks a lot in advance! > > > > Yin > > _______________________________________________ > 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
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