Hi,
you might have a go with perturbo code, just google perturbo code or
go at https://perturbo-code.github.io/ .
The first steps are purely qe based and might do the job.
Patrizio
Marcelo Falcão de Oliveira via users
<users@lists.quantum-espresso.org> ha scritto:
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.z...@gmail.com>
escreveu:
On Thu, Jan 20, 2022 at 8:39 AM Hongyi Zhao <hongyi.z...@gmail.com> wrote:
>
> On Thu, Jan 20, 2022 at 5:55 AM Marcelo Falcão de Oliveira via users
> <users@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.fal...@usp.br
Fone: (16) 3373-9583
Fax: (16) 3373-9590
Agenda:
http://www.google.com/calendar/embed?src=marcelo.falcao%40usp.br&ctz=America/Sao_Paulo&mode=week
--
Patrizio Graziosi, PhD
Research Scientist
CNR - ISMN
Institute for the Study of Nanostructured Materials
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