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 _______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
