Page 1 of 1

2D materials and EPW

Posted: Mon Aug 10, 2020 10:20 am
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

Re: 2D materials and EPW

Posted: Wed Aug 19, 2020 1:46 am
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

Re: 2D materials and EPW

Posted: Wed Aug 19, 2020 5:49 pm
by roxana
Dear Meiling,

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

Best,
Roxana