Search found 415 matches

by hlee
Fri Sep 30, 2022 7:59 pm
Forum: Running the code
Topic: There was an error running the example MgB2
Replies: 2
Views: 1519

Re: There was an error running the example MgB2

Dear 1504463450:

Since QE v6.6, iotk is not used any more in both QE and EPW.
Could you try the recent version of QE and EPW, for instance, QE v7.1 and EPW v5.5?

Sincerely,

H. Lee
by hlee
Fri Sep 23, 2022 5:58 pm
Forum: Running the code
Topic: Error while trying to restart with epbread = .true.
Replies: 1
Views: 1793

Re: Error while trying to restart with epbread = .true.

Dear al7:

Since EPW v5.4, kmaps is removed: https://docs.epw-code.org/doc/Releases.html#epw-v5-4

Sincerely,

H. Lee
by hlee
Thu Sep 15, 2022 6:04 pm
Forum: Running the code
Topic: Error in routine calbec (3): size mismatch
Replies: 3
Views: 1548

Re: Error in routine calbec (3): size mismatch

Dear huisext:

The number of atoms (nat=6), the number of Wannier functions (nbndsub=5), and the projection (proj(1) = 'C:pz' in your case) should be consistent to each other.

Sincerely,

H. Lee
by hlee
Thu Sep 01, 2022 3:48 pm
Forum: General discussion
Topic: Regarding error: forrtl: severe (24): end-of-file during read, unit 5, file /proc/36988/fd/0
Replies: 2
Views: 2049

Re: Regarding error: forrtl: severe (24): end-of-file during read, unit 5, file /proc/36988/fd/0

Dear Sahil Dani:

lambda.x is not included in the EPW package.
So you need to post this question on the Quantum ESPRESSO user forum (https://lists.quantum-espresso.org/mail ... info/users).

Sincerely,

H. Lee
by hlee
Wed Aug 31, 2022 10:36 pm
Forum: General discussion
Topic: About Erro :end-of-file during read, unit 5, file
Replies: 12
Views: 9948

Re: About Erro :end-of-file during read, unit 5, file

Dear Prarena Jamwal:

lambda.x is not included in the EPW package.
So you need to post this question on the Quantum ESPRESSO user forum (https://lists.quantum-espresso.org/mail ... info/users).

Sincerely,

H. Lee
by hlee
Mon Aug 29, 2022 3:38 pm
Forum: Running the code
Topic: stop in "Running Wannier90" and donnot update
Replies: 3
Views: 1676

Re: stop in "Running Wannier90" and donnot update

Dear huisext:

I guess there is an issue with building Wannier90 (W90); currently, the library mode of W90 doesn't work in parallel.

Could you show me make.inc in the root directory of Wanier90 under Quantum ESPRESSO?

Sincerely,

H. Lee
by hlee
Mon Aug 22, 2022 8:21 pm
Forum: Running the code
Topic: Error on k+q does not fall on k-grid
Replies: 1
Views: 1388

Re: Error on k+q does not fall on k-grid

Dear jameszt: This is a well-known issue with EPW which usually arises when (1) we use relaxed structures, (2) there are differences in the number of significant digits of floating-point numbers, etc. and basically it is due to the floating-point representation. I am working on addressing it in the ...
by hlee
Thu Jul 28, 2022 5:28 pm
Forum: General discussion
Topic: direct evaluation of electron-phonon matrix element is not working
Replies: 5
Views: 4523

Re: direct evaluation of electron-phonon matrix element is not working

Dear Sourav Rudra:

This code is not automatically built by issuing "make all" .

So, you need to compile the code separately.
Please issue "make" under the directory of q-e-qe-7.1/test-suite/not_epw_comp after building pw.x and ph.x .

Sincerely,

H. Lee
by hlee
Mon Jul 25, 2022 2:33 pm
Forum: Running the code
Topic: Error in fildvscf with Hubbard U correction.
Replies: 1
Views: 1599

Re: Error in fildvscf with Hubbard U correction.

Dear choi90:
Is there any way to epw calculation without "fildvscf = 'dvscf'"?
No. EPW needs the perturbing potential from ph.x.

More importantly, currently, EPW doesn't support the calculations with Hubbard U correction.

Sincerely,

H. Lee
by hlee
Mon Jul 25, 2022 2:30 pm
Forum: General discussion
Topic: direct evaluation of electron-phonon matrix element is not working
Replies: 5
Views: 4523

Re: direct evaluation of electron-phonon matrix element is not working

Dear Sourav Rudra: For this tutorial, you should NOT use ph.x in the directory of PHonon/PH, but use my modified version in the directory of test-suite/not_epw_comp after building it. For details, please see the exercise 2 of the document at https://drive.google.com/file/d/12wxuv5JM7V-zvl5wnVFDi02SG...