[QE-users] Keep the symmetry during a calculation

Lorenzo Paulatto paulatz at gmail.com
Sun Nov 25 15:28:56 CET 2018

Actually, everything is in my gitlab fork.

You need to take this version of 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:

You can just get my version of move_ions.f90 here:
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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Lorenzo Paulatto - Paris

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