Search found 43 matches

by simba2828
Tue Mar 19, 2024 3:47 pm
Forum: Electron-phonon
Topic: Large smearing reducing CDW (phonon-softening)
Replies: 2
Views: 308

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: 2
Views: 308

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: 24095

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: 25569

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: 31739

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: 12344

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: 12344

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: 12344

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...
by simba2828
Sun Oct 29, 2023 5:06 pm
Forum: Running the code
Topic: inconsistent nscf and elph k-grids
Replies: 5
Views: 12344

inconsistent nscf and elph k-grids

Dear EPW experts, I am trying to perform epw calculation but facing an error of "inconsistent nscf and elph k-grids". I have looked into the forum but there is no such error of missing some inverted commas or something else. I am using correct elph q points with grid size 3x3x3 and k-grid 6x6x6. The...
by simba2828
Sun Sep 24, 2023 5:01 pm
Forum: Running the code
Topic: Weird phonon linewidth and How to plot phonon linewidth on top of phonon bands
Replies: 0
Views: 31958

Weird phonon linewidth and How to plot phonon linewidth on top of phonon bands

Dear All, I have calculated phonon linewidth using EPW (linewidth.phself.XX.000K and lambda.phself.XX.000K files are generated). I am trying to plot the linewidth.phself.XX.000K using the command: plot "linewidth.phself.XX.000K" u 1:4 every 3::2 w l lw 2 In my system there are 18 modes in total. I a...