Search found 44 matches

by AgentZero
Sat Nov 14, 2020 12:53 am
Forum: General discussion
Topic: Two issues with lpolar and mp_mesh_k fixed in the recent development branch of EPW
Replies: 3
Views: 1561

Re: Two issues with lpolar and mp_mesh_k fixed in the recent development branch of EPW

Dear Dr. Lee, I download the develop version on 12th September. But I found that there is a minor bug in this developed version when solving the anisotropic Eliashberg equations. The memory required by the program gradually increases with the aggrandizement of the temperature. Finally, epw crashes d...
by AgentZero
Tue Sep 15, 2020 5:43 am
Forum: Running the code
Topic: Different strengths of electron-phonon coupling.
Replies: 6
Views: 1210

Re: Different strengths of electron-phonon coupling.

Dear H. Lee,

Thank you very much for your comments!

Best wishes,
Miao Gao
by AgentZero
Tue Sep 15, 2020 5:26 am
Forum: Running the code
Topic: Different strengths of electron-phonon coupling.
Replies: 6
Views: 1210

Re: Different strengths of electron-phonon coupling.

Dear H. Lee, Here is the output of electron-phonon coupling calculation. Since this file is huge (about 1.9G), I only include the beginning part. Indeed, as you noticed, there is a tiny difference between the Fermi levels determined in these two runs. The one in electron-phonon coupling calculation ...
by AgentZero
Tue Sep 15, 2020 2:32 am
Forum: Running the code
Topic: Different strengths of electron-phonon coupling.
Replies: 6
Views: 1210

Re: Different strengths of electron-phonon coupling.

Dear H. Lee, I provide the epw.in for electron-phonon coupling calculation, and the epw.in and epw.out for anisotropic Eliashberg calculation, respectively. Please see the attached files. Btw, I rerun the anisotropic calculation with mp_mesh_k=.false., the lambda=1.06, the same as that obtained in t...
by AgentZero
Mon Sep 14, 2020 3:22 pm
Forum: Running the code
Topic: Different strengths of electron-phonon coupling.
Replies: 6
Views: 1210

Different strengths of electron-phonon coupling.

Dear all, For the compound that I'm calculating, the electron-phonon coupling is computed to be 1.06. But when solving the anisotropic Eliashberg equations, the isotropic Eliashberg spectrual function a2F is also given. In this run, the electron-phonon coupling strength is 1.29 (/=1.06). So what is ...
by AgentZero
Sun Sep 13, 2020 5:54 am
Forum: Running the code
Topic: Error when setting etf_mem=1
Replies: 2
Views: 754

Re: Error when setting etf_mem=1

Dear H. Lee,

As posted by Jae-Mo in viewtopic.php?f=6&t=1310, I find that this problem can be solved by setting outdir='./' in the input file.

Best wishes,
Miao Gao
by AgentZero
Sat Sep 12, 2020 9:38 am
Forum: Running the code
Topic: Error when setting etf_mem=1
Replies: 2
Views: 754

Error when setting etf_mem=1

Dear all, When setting etf_mem=1 in EPW-5.3 (qe-6.6), the following message appears, %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ... %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine ephbloch2wanp_mem (1): erro...
by AgentZero
Thu Aug 13, 2020 2:03 am
Forum: Running the code
Topic: Does EPW support the Coulomb cutoff technique for two-dimensional materials calculations?
Replies: 4
Views: 987

Re: Does EPW support the Coulomb cutoff technique for two-dimensional materials calculations?

Dear H. Lee,

Thanks for the detailed reply! This helps me a lot!

Best wishes,
Miao Gao
by AgentZero
Wed Aug 12, 2020 12:47 am
Forum: Running the code
Topic: Does EPW support the Coulomb cutoff technique for two-dimensional materials calculations?
Replies: 4
Views: 987

Re: Does EPW support the Coulomb cutoff technique for two-dimensional materials calculations?

Dear H. Lee, Thank you very much for your quick reply! Btw, does EPW support the vdW corrections, such as Grimme-D2 (also called DFT-D)? In the phonon calculation, QE supports vdW corrections. In my opinion, EPW actualizes the general Fourier transformation based on the first-principles datum. Thus,...
by AgentZero
Tue Aug 11, 2020 4:00 am
Forum: Running the code
Topic: Does EPW support the Coulomb cutoff technique for two-dimensional materials calculations?
Replies: 4
Views: 987

Does EPW support the Coulomb cutoff technique for two-dimensional materials calculations?

Dear EPW developers, For the computations of two-dimensional materials, F. Mauri's group proposed the Coulomb cutoff technique [Physical Review B, 96(7), 75448 (2017)], which has been implemented in QE since version 6.2.1. Does EPW support the Coulomb cutoff technique for two-dimensional materials c...