[QE-users] Keep the symmetry during a calculation
imoses87 at gmail.com
Sun Nov 25 14:51:42 CET 2018
Yes please, Dr Lorenzo.
I've been struggling for weeks with keeping symmetry of structures in
I'll appreciate your "tiny patch".
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.
> Lorenzo Paulatto - IMPMC - CNRS/SU - Paris
> users mailing list
> users at lists.quantum-espresso.org
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