Okay. Thanks Dr Lorenzo. I'm trying this out. Regards, Isaiah
On Sun, Nov 25, 2018 at 9:29 AM Lorenzo Paulatto <[email protected]> wrote: > Actually, everything is in my gitlab fork. > > You need to take this version of Modules/latgen.f90: > https://gitlab.com/paulatz/q-e/raw/develop/Modules/latgen.f90 > which contains an additional subroutines to recompute the new values of > celldm and regenerate the unit cell (which can change it slightly), than > call this new subroutine just before recips/volume in > PW/src/move_cell.f90 and PW/src/vcsmd.f90 > like I did here: > > https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82 > > You can just get my version of move_ions.f90 here: > https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90 > but I'm not sure it works with anything else than the git version of QE. > > > On 11/25/18 2:51 PM, Isaiah Moses wrote: > > 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 <[email protected] > > <mailto:[email protected]> 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 > > _______________________________________________ > > users mailing list > > [email protected] > > <mailto:[email protected]> > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > > > _______________________________________________ > > users mailing list > > [email protected] > > https://lists.quantum-espresso.org/mailman/listinfo/users > > > > -- > Lorenzo Paulatto - Paris > _______________________________________________ > users mailing list > [email protected] > https://lists.quantum-espresso.org/mailman/listinfo/users > -- Isaiah Abu Moses Graduate Student Physics Department Central Michigan University USA
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