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

[Hongyi Zhao]

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