[QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Okay.
Thanks Dr Lorenzo.
I'm trying this out.

Regards,
Isaiah

On Sun, Nov 25, 2018 at 9:29 AM Lorenzo Paulatto <paulatz at gmail.com> 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 <paulatz at gmail.com
> > <mailto: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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> >
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>
> --
> Lorenzo Paulatto - Paris
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-- 
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
USA
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