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
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