[Pw_forum] How to keep symmetry of crystal invariant during geometry optimization in PWscf / Quantum Espresso?

[Paolo Giannozzi]

On Wed, Jan 31, 2018 at 6:28 PM, Yin Li <liyincumt at gmail.com> 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
>
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>



-- 
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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