[QE-users] Script to produce explicit q points along BZ paths for input in matdyn.x

[Marcelo Falcão de Oliveira]

Dear Hongyi Zhao,

   I understand that and have also checked the Seek-path online tool at
materials cloud website. However I could not figure out a way to get many q
(or k) points along the paths. The matdyn.x needs many points along the
path as an input, let's say 400. That's why I have made such a script using
the seek-path module.

Thank you for your prompt response, best regards,

Em qua., 19 de jan. de 2022 às 21:42, Hongyi Zhao <hongyi.zhao at gmail.com>
escreveu:

> On Thu, Jan 20, 2022 at 8:39 AM Hongyi Zhao <hongyi.zhao at gmail.com> wrote:
> >
> > On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via users
> > <users at lists.quantum-espresso.org> wrote:
> > >
> > > Dear QE users,
> > >
> > > I could not find a script or online tool for automatic generation of
> explicit q points along BZ paths, necessary as an input for matdyn.x
> (PHonon). So, I decided to write a script based on the Seek-path python
> module (https://pypi.org/project/seekpath/).
> > > Perhaps someone can find it useful, below follows the link for
> downloading. Or probably  someone knows a better way to do that, in such a
> case, please, let me know.
> > >
> > >
> https://drive.google.com/file/d/1D1wWzAUx47ym6QZP_bttMA5ZWSzXnaF_/view?usp=sharing
> > >
> > > Best regards and nice calculations to everyone,
> >
> > The k points and q points are the same thing, just with different
> > names. So for all this kind of work, using seekpath is sufficient. See
> > here [1] for details.
> >
> > [1] https://github.com/giovannipizzi/seekpath/issues/83
>
> See also the online web version of the seekpath tool for more
> convenient and intuitive use:
>
> https://github.com/materialscloud-org/tools-seekpath
>
> Regards,
> HZ
>


-- 
Marcelo Falcão de Oliveira
Professor Associado
Departamento de Engenharia de Materiais
EESC - USP
Av. João Dagnone, 1100,  Jd. Sta Angelina
CEP: 13563-120, São Carlos - SP - Brasil
e-mail: marcelo.falcao at usp.br
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