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

 

Marcelo Falcão de Oliveira via users Wed, 19 Jan 2022 13:55:59 -0800

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,

-- 
Marcelo Falcão de Oliveira
Professor
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

 

https://www.mail-archive.com/users@lists.quantum-espresso.org/msg41665.html