Search found 45 matches

by simba2828
Mon Apr 08, 2024 3:05 pm
Forum: Electron-phonon
Topic: Large smearing reducing CDW (phonon-softening)
Replies: 5
Views: 19953

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: 19953

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: 19953

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: 19953

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...
by simba2828
Mon Dec 18, 2023 7:30 am
Forum: Running the code
Topic: How to include spin-fluctuations in the PH/EPW calculations
Replies: 0
Views: 34485

How to include spin-fluctuations in the PH/EPW calculations

Dear Developers, I would like to know if it is possible to incorporate spin-fluctuations in the phonon/EPW calculations as reported in a PRX paper (PHYS. REV. X 10, 041003 (2020)) and in an another recent paper by S. DAS et al.,(https://www.nature.com/articles/s41524-023-01017-4)? Has this utility b...
by simba2828
Sat Dec 16, 2023 1:50 pm
Forum: Running the code
Topic: Why Tc and EPW strength is reduced using SOC
Replies: 0
Views: 37977

Why Tc and EPW strength is reduced using SOC

Dear all, Could somebody provide physical insight on effect of SOC on Tc and EPW strength? Why Tc is reduced after including SOC as shown in the paper? https://journals.aps.org/prb/abstract/10.1103/PhysRevB.99.104520 There are other papers too. It would be really helpful if somebody can explain. Sin...
by simba2828
Sat Nov 25, 2023 11:58 am
Forum: Running the code
Topic: phonon calculation with SOC error
Replies: 0
Views: 62036

phonon calculation with SOC error

Dear All, I am trying to do a phonon calculation using SOC. I am using QE version 7.1. While doing phonon calculation I am facing the following error. Could someone help me resolving this issue? %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine phq_readi...
by simba2828
Tue Oct 31, 2023 3:18 am
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 5
Views: 22523

Re: inconsistent nscf and elph k-grids

Thank you Hari, It is working now. I was using different nk1, nk2, nk3 while using 'bands' in epw.in.
It is working with 'bands' flag in nscf.in.
by simba2828
Tue Oct 31, 2023 3:10 am
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 5
Views: 22523

Re: inconsistent nscf and elph k-grids

Sorry, There are indeed "more than 216 k-points" in the nscf.out. Even after using 'bands', the issue is not solved. I am getting the same error.
by simba2828
Tue Oct 31, 2023 3:04 am
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 5
Views: 22523

Re: inconsistent nscf and elph k-grids

Dear Hari, I checked and there are indeed 216 k-points in the nscf.out. Even after using calculations='bands' I get the same error. I am using 9x9x9 k-grid and 3x3x3 q-grid in phonon calculations. Also, i was thinking is the issue is with parallelization but I am using no. of cores which are multipl...