Search found 51 matches

by simba2828
Mon Feb 10, 2025 11:05 am
Forum: Running the code
Topic: memory error in EPW calculations
Replies: 3
Views: 13079

Re: memory error in EPW calculations

Hi Hari, Yes, the maximum memory available per core in my system is 18GB. I can't use more than that. I will check the calculations reducing the parameters you suggested. However, is there any other parameter which can reduce the memory usage, such as, `etf_mem`? Please let me know. Thank you ...
by simba2828
Mon Jan 27, 2025 5:49 pm
Forum: Running the code
Topic: memory error in EPW calculations
Replies: 3
Views: 13079

memory error in EPW calculations

Dear Experts, I am getting this large memory issue, which I am unable to resolve. I tried looking for a solution into the forum but did not find a proper solution. Size of required memory per pool: ~= 171.5761 Gb %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in ...
by simba2828
Sat Dec 14, 2024 6:08 pm
Forum: Running the code
Topic: Allen dynes formula for Tc is not giving correct lambda from epw calcs
Replies: 5
Views: 4757

Re: Allen dynes formula for Tc is not giving correct lambda from epw calcs

Dear Shashi, Thank you for your reply and the reference. But isn't lambda is very large? In this paper by Allen and Dynes: https://journals.aps.org/prb/pdf/10.1103/PhysRevB.12.905 , it has been explained whenever lambda > 1.5 there is correction factor used in Allen dynes Tc. Is that factor taken ...
by simba2828
Wed Dec 11, 2024 11:18 am
Forum: Running the code
Topic: Allen dynes formula for Tc is not giving correct lambda from epw calcs
Replies: 5
Views: 4757

Re: Allen dynes formula for Tc is not giving correct lambda from epw calcs

I noticed that w_log is in meV while it should be in Kelvin. Could anyone tell what is the conversion formula for logarithmic average of omega? Is it E = kB.T? Also, I noticed that from QE calculations I am getting lambda close to 1 while EPW gives 1.65. Why there is a discrepancy? Additionally, a2F ...
by simba2828
Wed Dec 11, 2024 8:08 am
Forum: Running the code
Topic: Allen dynes formula for Tc is not giving correct lambda from epw calcs
Replies: 5
Views: 4757

Allen dynes formula for Tc is not giving correct lambda from epw calcs

Dear EPW Experts, I am running one anisotropic superconducting calculation where the calculation gives the following output in epw.out file: ...... a2f file is found and will be used to estimate initial gap Finish reading a2f file Electron-phonon coupling strength = 1.6514433 Estimated Allen-Dynes ...
by simba2828
Mon Apr 08, 2024 3:05 pm
Forum: Electron-phonon
Topic: Large smearing reducing CDW (phonon-softening)
Replies: 5
Views: 75112

Re: Large smearing reducing CDW (phonon-softening)

Dear Hitoshi,

Thank you for the response. This clears the confusion and answers my question.

Sincerely,
Shubham
by simba2828
Sat Mar 30, 2024 6:44 pm
Forum: Electron-phonon
Topic: Large smearing reducing CDW (phonon-softening)
Replies: 5
Views: 75112

Re: Large smearing reducing CDW (phonon-softening)

Dear Hitoshi, Thank you so much for the detailed explanation. I would like to mention that my ultimate goal is to calculate Tc. And I checked with different smearing values (degauss) in QE calculations (phonon calculations) results into different Tc in NbSe2. I think this is because there is phonon ...
by simba2828
Tue Mar 19, 2024 3:47 pm
Forum: Electron-phonon
Topic: Large smearing reducing CDW (phonon-softening)
Replies: 5
Views: 75112

Re: Large smearing reducing CDW (phonon-softening)

I would appreciate any response from developers/experts/users.

Thank you
Shubham
by simba2828
Wed Mar 13, 2024 9:20 pm
Forum: Electron-phonon
Topic: Large smearing reducing CDW (phonon-softening)
Replies: 5
Views: 75112

Large smearing reducing CDW (phonon-softening)

Dear experts, It may be not new for the community so I believe I will get a quick response on my query. It is know that for some CDW systems, say some TMDs the phonon softening can be removed by using a large smearing value. I have seen many papers using degauss=0.02 and with that value, there is an ...