I would appreciate any response from developers/experts/users.
Thank you
Shubham
Search found 43 matches
- Tue Mar 19, 2024 3:47 pm
- Forum: Electron-phonon
- Topic: Large smearing reducing CDW (phonon-softening)
- Replies: 2
- Views: 312
- Wed Mar 13, 2024 9:20 pm
- Forum: Electron-phonon
- Topic: Large smearing reducing CDW (phonon-softening)
- Replies: 2
- Views: 312
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...
- 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: 24111
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...
- Sat Dec 16, 2023 1:50 pm
- Forum: Running the code
- Topic: Why Tc and EPW strength is reduced using SOC
- Replies: 0
- Views: 25587
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...
- Sat Nov 25, 2023 11:58 am
- Forum: Running the code
- Topic: phonon calculation with SOC error
- Replies: 0
- Views: 31785
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...
- Tue Oct 31, 2023 3:18 am
- Forum: Running the code
- Topic: inconsistent nscf and elph k-grids
- Replies: 5
- Views: 12382
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.
It is working with 'bands' flag in nscf.in.
- Tue Oct 31, 2023 3:10 am
- Forum: Running the code
- Topic: inconsistent nscf and elph k-grids
- Replies: 5
- Views: 12382
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.
- Tue Oct 31, 2023 3:04 am
- Forum: Running the code
- Topic: inconsistent nscf and elph k-grids
- Replies: 5
- Views: 12382
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...
- Sun Oct 29, 2023 5:06 pm
- Forum: Running the code
- Topic: inconsistent nscf and elph k-grids
- Replies: 5
- Views: 12382
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...
- 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: 32010
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...