EPW Forum

Hi Pravin Karna， Although i did't do calculation of polarons in 2D materials, I am sure it can be done using current framwork. As there is a paper published by the developers https://www.nature.com/articles/s41567-023-01953-4. You can read the Computational Methods in this paper. Except using the b ...

Hi All, In the polaron calculation using EPW, it will produce the polaron eigenvalues. For the hole polaron calculations, this value was measured from the valence band top. I want to know the position of this value in the band gap. But there are calculated band gap and experimental band gap,which ...

Hi Zhenbang, Thank you. With the help of Prof. Jon Lafuente-Bartolome and Prof. Feliciano Giustino, we could localize the polaron at selected site by using the keyword dtau_disp.plrn. Of course the displacement must be made around the selected site. But I am still keen to do this in the original ...

Dear developer, When do the polaron localization in the epw2 step, how to make a displacement to let the polaron on a selected site. I find the defalt is the polaron localized on the first atom. I know in the Tutorial of exercise4, when doing the poalron transfering, it could include some ...