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

[Marcelo Falcão de Oliveira]

Dear Patrizio,

   Thank you for your suggestion! I didn't know about Perturbo! I'll try
the whole package later. By the time being my simple script is doing the
job to work with PHonon.

Best regards,

Em qui., 20 de jan. de 2022 às 02:41, <patrizio.graziosi at cnr.it> escreveu:

> 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 at 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.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
> > 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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-- 
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
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
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