2D materials and EPW

General discussion around the EPW software

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sponce
Site Admin
Posts: 601
Joined: Wed Jan 13, 2016 7:25 pm
Affiliation: EPFL

2D materials and EPW

Post by sponce »

Dear EPW users,

EPW currently does not officially support 2D materials.
Only a few changes are required to make it work and we plan to release it soon.

In the meantime, you can perform calculations in 2D materials but need to treat it as a 3D one with vacuum.
This means that you need to have some (a few) k/q points along the z direction as well.

Best,
Samuel
Dr. Samuel Poncé
Institute of Materials
École Polytechnique Fédérale de Lausanne (EPFL)
Switzerland
Web: https://www.samuelponce.com

Meiling
Posts: 2
Joined: Wed Aug 19, 2020 1:27 am
Affiliation: Jiangsu Normal University

Re: 2D materials and EPW

Post by Meiling »

Dear Dr.,
I have a problem when I tested my job using EPW.5.2. Sevel values are equal to 'NaN', such as Re[znorm] and Re[delta].
The output is "pade Re[znorm] [eV] Re[delta] [eV]
2494 NaN NaN
Convergence was reached for N = 2494 Pade approximants".
If you have any advice, please give me a hand. Thanks very much.


Sincerely,
Meiling Xu

roxana
Posts: 164
Joined: Fri Jan 22, 2016 6:48 pm
Affiliation:

Re: 2D materials and EPW

Post by roxana »

Dear Meiling,

Please in the future don't post the same message on different lists in the forum.

Best,
Roxana
Roxana Margine
Associate Professor
Department of Physics, Applied Physics and Astronomy
Binghamton University, State University of New York

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