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

[patrizio.graziosi at cnr.it]

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