[QE-users] Keep the symmetry during a calculation

Lorenzo Paulatto paulatz at gmail.com
Sun Nov 25 10:41:33 CET 2018

> 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

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