[QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Yes please, Dr Lorenzo.
I've been struggling for weeks with keeping symmetry of structures in
vc-relax.
I'll appreciate your "tiny patch".
Isaiah

On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto <paulatz at gmail.com wrote:

> > 2) If so, is there a way to do what I want? Keep the symmetry, and get a
> > final structure that i still in the cubic form?
> >
>
>
> If you are still interested, I have written a tiny patch that conserves
> the "ibrav representation" of the crystal during the vc-relax procedure,
> it takes a few more iterations to optimize the structure, but it seems
> to be stable. I'd like some feedback if anybody wants to test it.
>
> cheers
>
>
>
> --
> Lorenzo Paulatto - IMPMC - CNRS/SU - Paris
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