EPW Forum

Dear Hitoshi,

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

Sincerely,
Shubham

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 ...

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

Thank you
Shubham

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 ...

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 ...

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 ...

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 ...

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.

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.

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 ...