Search found 190 matches

by hpaudya1
Fri Oct 14, 2022 1:46 pm
Forum: General discussion
Topic: NaN appeared when calculating the ME equation
Replies: 1
Views: 2407

Re: NaN appeared when calculating the ME equation

Hi Shi, Usually, if the number you are printing is not a number, then NAN appears in your output files. I can not say why in your case without seeing your full output file. The convergence is controlled (for limag = .true) by; https://docs.epw-code.org/doc/Inputs.html#conv-thr-iaxis Happy EPWing, Hari
by hpaudya1
Fri Oct 14, 2022 1:40 pm
Forum: General discussion
Topic: how to set fsthick and.....
Replies: 3
Views: 3833

Re: how to set fsthick and.....

Hi Shi, You need to get your results converged with respect to fsthick and wscut. Typically, we use; fsthick = 4 times the maximum phonon frequency (and also please set your degaussw to 1/4 of fsthick) wscut = 10 times the maximum phonon frequency and muc = 0.1 to 0.2 (you can compare your Tc with e...
by hpaudya1
Wed Oct 12, 2022 12:48 pm
Forum: General discussion
Topic: anisotropic ME equation and isotropic equation
Replies: 4
Views: 3423

Re: anisotropic ME equation and isotropic equation

Hi Shi,

When there is anisotropy in superconducting gap, one need to solve anisotropic ME equations, for example in MgB2, and if there is no anisotropy, both aniso/iso give comparable Tc.

The McMillan Tc is close to the isotropic Tc.

Happy EPWing,
Hari
by hpaudya1
Tue Oct 11, 2022 1:03 pm
Forum: Running the code
Topic: My job has jump out when epw.x
Replies: 2
Views: 1133

Re: My job has jump out when epw.x

Hi Shi,

Do you have any error/out messages printed somewhere? It is not easy to say exactly what is going on based on what you shared. One thing I can recommend is to lower your fine meshes, for example nkf1 = 10, nkf2 = 10 and nqf1 = 5, nqf2 = 5 and see if you could run or not.

Happy EPWing,
Hari
by hpaudya1
Tue Oct 11, 2022 12:56 pm
Forum: General discussion
Topic: What is xx.epb files??
Replies: 2
Views: 1703

Re: What is xx.epb files??

Hi Shi,

Please have a look at https://docs.epw-code.org/doc/Inputs.html#epbwrite

Happy EPWing,
Hari
by hpaudya1
Tue Sep 20, 2022 3:05 pm
Forum: General discussion
Topic: Mode resolved EPC
Replies: 2
Views: 1842

Re: Mode resolved EPC

Hi mkmr484,

I think in the beginning, working through some tutorials would really help understanding the input/output file/format. For example, https://epwdoc.gitlab.io/source/doc/MgB2.html will help you.

Best,
Hari
by hpaudya1
Fri Sep 16, 2022 3:04 pm
Forum: General discussion
Topic: problem in phonon calculation
Replies: 3
Views: 2000

Re: problem in phonon calculation

Hi Sourav, I guess you are talking about the phonon calculation using quantum espresso (not the phonon interpolation using EPW), right? If yes, you may get better suggestions from quantum espresso forum; https://www.quantum-espresso.stage.24h.it/users-forum/. At this point, I recommend you sharing y...
by hpaudya1
Wed Sep 14, 2022 5:38 pm
Forum: General discussion
Topic: Clarification on "Summed el-ph coupling"
Replies: 2
Views: 1627

Re: Clarification on "Summed el-ph coupling"

Hi Prachi,

Please have a look at the following equations,
https://tinypic.host/i/a2f-2.sZYpb
For detail, please have a look at eqs. (205) and (206) of
https://journals.aps.org/rmp/pdf/10.110 ... .89.015003
I hope you will get your answer.

Best,
Hari
by hpaudya1
Sun Sep 11, 2022 8:28 pm
Forum: Running the code
Topic: Infinite value of Allen-dynes Tc, whichI believe leads to NAN in following calculations
Replies: 4
Views: 1744

Re: Infinite value of Allen-dynes Tc, whichI believe leads to NAN in following calculations

Hi Prachi,

The Tc is printed as follows
https://gitlab.com/QEF/q-e/-/blob/devel ... d.f90#L729

******* in your output file does not mean zero, but the way it is printed is not appropriate to print the very small value which is close to zero.

Best,
Hari
by hpaudya1
Wed Sep 07, 2022 7:09 pm
Forum: Running the code
Topic: stop in "Running Wannier90" and donnot update
Replies: 3
Views: 1669

Re: stop in "Running Wannier90" and donnot update

Hi huisext,

Could you check if 'prefix.win' and 'prefix.wout' files exist or not? If yes, can you share it with us?

Best,
Hari