Search found 415 matches

by hlee
Mon Mar 20, 2023 10:22 pm
Forum: General discussion
Topic: Regarding very high Re [Sigma] and Im[Sigma]
Replies: 2
Views: 12225

Re: Regarding very high Re [Sigma] and Im[Sigma]

Dear vinpandey: It seems you are using the old version of EPW. So, the first thing I would like to ask you is to use the most-recent version of EPW, for instance, QE v7.1 with EPW v5.5 which can be downloaded at https://gitlab.com/QEF/q-e/-/releases . For your question on transport, you need to wait...
by hlee
Mon Mar 20, 2023 10:17 pm
Forum: Running the code
Topic: Issues running epw.x to calculate the electro-phonon coupling
Replies: 12
Views: 15252

Re: Issues running epw.x to calculate the electro-phonon coupling

Dear yq_zhao: starting_magnetization(1)= 2.00e-1 starting_magnetization(2)= 0.00e+0 starting_magnetization(3)= 0.00e+0 It seems that you are performing noncollinear magnetic calculations (nspin=4) which is not supported in EPW. Currently, EPW only supports (1) spin unpolarized and (2) nonmagnetic sp...
by hlee
Wed Mar 15, 2023 3:55 pm
Forum: Running the code
Topic: Issues running epw.x to calculate the electro-phonon coupling
Replies: 12
Views: 15252

Re: Issues running epw.x to calculate the electro-phonon coupling

Dear yq_zhao:

Could you show me your full outputs of scf, nscf, ph, and epw with high verbosity?

Sincerely,

H. Lee
by hlee
Mon Mar 06, 2023 10:33 pm
Forum: General discussion
Topic: weights do not add up to nqc1*nqc2*nqc3
Replies: 5
Views: 27507

Re: weights do not add up to nqc1*nqc2*nqc3

Dear jqhuang: As you said, this issue is related to the structural parameters. When constructing WS cells, we assume the system preserves the correct (or precise) symmetry, but usually it is not the case, in particular, when performing variable cell relaxations. To be specific, when constructing WS ...
by hlee
Fri Mar 03, 2023 3:37 pm
Forum: General discussion
Topic: How to renew the EPW calculation
Replies: 1
Views: 13312

Re: How to renew the EPW calculation

Dear Shengnan Dai: First of all, it seems that you are using the old version of EPW; so I would like to suggest you the recent one which can be downloaded at https://docs.epw-code.org/doc/DownloadAndInstall.html . Regarding your question: You can skip the evaluation of epb by using the input flag of...
by hlee
Fri Mar 03, 2023 3:27 pm
Forum: General discussion
Topic: Emission vs. absorption coupling constant mismatch in Si
Replies: 3
Views: 15140

Re: Emission vs. absorption coupling constant mismatch in Si

Dear Vahid Askarpour: Generally speaking, if you average the values in case of the degeneracy in energy or phonon freq. and you use the norm-conserving pseudopotential, they should be the same. But, in real cases, they can be different and regarding its origin and how to make them equal, I just can ...
by hlee
Wed Feb 08, 2023 4:42 pm
Forum: Running the code
Topic: Error in routine set_u_matrix (1): |xaxis| < eps8
Replies: 2
Views: 2415

Re: Error in routine set_u_matrix (1): |xaxis| < eps8

Dear Hang:

This error is not directly related to the EPW, but it indicates that something wrong happens in your chosen projections for Wannierization.
Could you tell us which inputs you are using and also provide us with all (full) outputs of nscf and epw?

Sincerely,

H. Lee
by hlee
Wed Feb 08, 2023 4:33 pm
Forum: General discussion
Topic: Calculation of a2F and lambda with Hnm(R)
Replies: 3
Views: 12932

Re: Calculation of a2F and lambda with Hnm(R)

Dear Chendix: .., I'm replacing the hr.dat file and .eig file with my modified Hamiltonians and eigenvalues. However, after I fed the modified hr.dat and .eig files into EPW ... How did you feed them into EPW? The correct way is to (1) perform scf, nscf, phonon calculations with external fields, (2)...
by hlee
Thu Jan 19, 2023 5:24 pm
Forum: Running the code
Topic: Error in routine ktokpmq (1): is this a uniform k-mesh?
Replies: 1
Views: 2552

Re: Error in routine ktokpmq (1): is this a uniform k-mesh?

Dear liuyun:

In your calculation, the number of k points on the coarse grid is 64, but it seems that you are using 448 cores.
Could you try smaller number of cores, for instance, 32 or 64?

Sincerely,

H. Lee
by hlee
Thu Dec 01, 2022 3:28 am
Forum: General discussion
Topic: EPW-pp.py of PAW
Replies: 3
Views: 3577

Re: EPW-pp.py of PAW

Dear LiuHD:

Yes, in previous versions of QE, there are many redundant files with zero size. I fixed this issue in QE v7.0. s

Well, I don't recommend to use PAW or USPP with EPW; rigorously speaking, some symmetry relation is broken in that cases. Use NCPP instead.

Sincerely,

H. Lee