<div dir="ltr"><div>Okay.</div><div>Thanks Dr Lorenzo.</div><div>I'm trying this out.</div><div><br></div><div>Regards,</div><div>Isaiah<br></div></div><br><div class="gmail_quote"><div dir="ltr">On Sun, Nov 25, 2018 at 9:29 AM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com">paulatz@gmail.com</a>> wrote:<br></div><blockquote class="gmail_quote" style="margin:0 0 0 .8ex;border-left:1px #ccc solid;padding-left:1ex">Actually, everything is in my gitlab fork.<br>
<br>
You need to take this version of Modules/latgen.f90:<br>
<a href="https://gitlab.com/paulatz/q-e/raw/develop/Modules/latgen.f90" rel="noreferrer" target="_blank">https://gitlab.com/paulatz/q-e/raw/develop/Modules/latgen.f90</a><br>
which contains an additional subroutines to recompute the new values of <br>
celldm and regenerate the unit cell (which can change it slightly), than <br>
call this new subroutine just before recips/volume in <br>
PW/src/move_cell.f90 and PW/src/vcsmd.f90<br>
like I did here:<br>
<a href="https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82" rel="noreferrer" target="_blank">https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82</a><br>
<br>
You can just get my version of move_ions.f90 here:<br>
   <a href="https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90" rel="noreferrer" target="_blank">https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90</a><br>
but I'm not sure it works with anything else than the git version of QE.<br>
<br>
<br>
On 11/25/18 2:51 PM, Isaiah Moses wrote:<br>
> Yes please, Dr Lorenzo.<br>
> I've been struggling for weeks with keeping symmetry of structures in <br>
> vc-relax.<br>
> I'll appreciate your "tiny patch".<br>
> Isaiah<br>
> <br>
> On Sun, Nov 25, 2018, 4:42 AM Lorenzo Paulatto <<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a> <br>
> <mailto:<a href="mailto:paulatz@gmail.com" target="_blank">paulatz@gmail.com</a>> wrote:<br>
> <br>
>      > 2) If so, is there a way to do what I want? Keep the symmetry,<br>
>     and get a<br>
>      > final structure that i still in the cubic form?<br>
>      ><br>
> <br>
> <br>
>     If you are still interested, I have written a tiny patch that conserves<br>
>     the "ibrav representation" of the crystal during the vc-relax<br>
>     procedure,<br>
>     it takes a few more iterations to optimize the structure, but it seems<br>
>     to be stable. I'd like some feedback if anybody wants to test it.<br>
> <br>
>     cheers<br>
> <br>
> <br>
> <br>
>     -- <br>
>     Lorenzo Paulatto - IMPMC - CNRS/SU - Paris<br>
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> <br>
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<br>
-- <br>
Lorenzo Paulatto - Paris<br>
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</blockquote></div><br clear="all"><br>-- <br><div dir="ltr" class="gmail_signature" data-smartmail="gmail_signature"><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div dir="ltr"><div><div><div>Isaiah Abu Moses<br></div><div>Graduate Student<br></div>Physics Department<br></div>Central Michigan University<br></div>USA<br></div></div></div></div></div></div></div></div>