[QE-users] Keep the symmetry during a calculation

[Isaiah Moses]

Dear Dr Lorenzo,
You mentioned:
but I'm not sure it works with anything else than the git version of QE.

I'm using qe-6.2.0. What version of QE is 'git'?
I edited the Modules/latgen.f90 and PW/src/move_ions.f9
<https://gitlab.com/paulatz/q-e/raw/develop/PW/src/move_ions.f90>.
But I'm not sure *PW/tools/cell2ibrav.f90*
<https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82#bb1be36a3d991de31a09ade25dfd00a6f7a57302>
file is in the qe-6.2.0.
I tried to recompile with and without adding *PW/tools/cell2ibrav.f90*
<https://gitlab.com/paulatz/q-e/commit/2458751fa28c0af7f01c3dfcef220ef733b89b82#bb1be36a3d991de31a09ade25dfd00a6f7a57302>
but it ended in error "PW/src/pw_restart_new.f90:1098: undefined reference
to `lat2celldm_'"
in each case.

I'll appreciate further guidance on this please.

Kind regards,
Isaiah

On Sun, Nov 25, 2018 at 7:28 PM Isaiah Moses <imoses87 at gmail.com> wrote:

> 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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>> >     users at lists.quantum-espresso.org
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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
>


-- 
Isaiah Abu Moses
Graduate Student
Physics Department
Central Michigan University
USA
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