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epw of 2D materials
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Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
epw of 2D materials
Dear Experts,
How can I compute epw of a 2D material?Is there any special card,which is nedded to compute phenomenon like electron phonon coupling strength,a2f, mobility etc of 2D materials.

Thanks and regards,
Anindya Bose

Wed Sep 19, 2018 9:11 am

Joined: Thu Jul 26, 2018 8:25 am
Posts: 23
University: Konstanz
Re: epw of 2D materials
My collegue used EPW to calculate el-ph-coupling in 2D materials (paper is being reviewed). It's quite straight forward: Use a unit cell which provides enough empty room to separate the single layer from its copies in the neighboring unit cells. That is actually the common way to deal with 2D materials in DFT with periodic boundary conditions.

Fri Oct 05, 2018 5:32 am

Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
Re: epw of 2D materials
Dear Max,
I am already having 2D data's(nscf and phonon), my question was about the 2D features or commands in epw.Epw worKs perfectly for bulk materials.But for 2D , it is showing some issues.

Thanks and regards,
Anindya Bose

Sat Oct 06, 2018 11:24 am

Joined: Thu Jul 26, 2018 8:25 am
Posts: 23
University: Konstanz
Re: epw of 2D materials
It would help a great deal if you can show the log files and elaborate on the problem.

Tue Oct 09, 2018 1:45 pm

Joined: Sat Mar 03, 2018 7:37 am
Posts: 75
Re: epw of 2D materials
Dear Max and EPW experts,
Here I have uploaded the eliashberg function plot of graphene;link: https://ibb.co/dcNiT0 . It is showing very high peaks with degaussw=0.05 & degaussq=0.25.I don't understand how to reduce those values.What should I do here?Should I reduce degaussw/degaussq/both of these to obtain the convergence? Any kind of help in this issue will be highly appreciable.

Thanks and regards,
Anindya Bose

Mon Oct 15, 2018 6:47 am
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