Search found 45 matches
- Sun Oct 29, 2023 5:06 pm
- Forum: Running the code
- Topic: inconsistent nscf and elph k-grids
- Replies: 5
- Views: 14002
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: 37820
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...
- Thu Sep 21, 2023 10:07 am
- Forum: Running the code
- Topic: Inconsistent behavior of quasiparticle DOS with increasing temperature
- Replies: 4
- Views: 10516
Re: Inconsistent behavior of quasiparticle DOS with increasing temperature
Could someone help with the issue? I am still unable to resolve it.
I used dense fine grids as well 120x120x1 for both k and q points in my epw calculations still same results. Played with other parameters to but no success.
Shubham
I used dense fine grids as well 120x120x1 for both k and q points in my epw calculations still same results. Played with other parameters to but no success.
Shubham
- Sun Sep 17, 2023 6:03 am
- Forum: Running the code
- Topic: Inconsistent behavior of quasiparticle DOS with increasing temperature
- Replies: 4
- Views: 10516
Re: Inconsistent behavior of quasiparticle DOS with increasing temperature
Hi, I set 'nswi = 150' which is equal to for 5K. The result is not changing, still the peak shifts in the right with increasing temperature. Ia m attaching the input epw.in, eps_acustic = 0.1 ! Lowest boundary for the phonon frequency ephwrite = .true. ! Writes .ephmat files used when Eliasberg = .t...
- Fri Sep 15, 2023 5:08 am
- Forum: Running the code
- Topic: Inconsistent behavior of quasiparticle DOS with increasing temperature
- Replies: 4
- Views: 10516
Re: Inconsistent behavior of quasiparticle DOS with increasing temperature
Hello Hari, Thank you for your email. The following are my parameters (wscut = 0.4): nsiter = 500 conv_thr_iaxis = 1.0d-4 degaussw = 0.04 ! eV ~ 1/4 of fsthick wscut = 0.4 ! eV 10 times of Upper limit over frequency integration/summation in the Elisashberg eq(1 cm-1 ~ 1/8000 eV) fsthick = 0.5 ! eV ~...
- Tue Sep 12, 2023 6:58 am
- Forum: Running the code
- Topic: Inconsistent behavior of quasiparticle DOS with increasing temperature
- Replies: 4
- Views: 10516
Inconsistent behavior of quasiparticle DOS with increasing temperature
Dear EPW experts, I am using EPW calculations for some 2D materials, and I am facing some issue in the quasiparticle DOS. As we increase the temperature the peak in qDOS plot, Ns(w)/N_F should shift into the left indicating a reduction in the SC-gap. But I am seeing a reverse behavior. The peak is r...
- Tue Jul 18, 2023 11:13 am
- Forum: Running the code
- Topic: Restart the EPW calculation directly from Temperature values
- Replies: 1
- Views: 10300
Restart the EPW calculation directly from Temperature values
Dear all, May I know how can I restart the calculation directly for different temperatures, without running wannier and q grid evaluation for EPC. I want my calculation start from the temperatures which I specify for anisotropic SC gaps. I can switch off the wannier calculation using wannierize = .f...
- Sun Jul 09, 2023 7:37 pm
- Forum: Running the code
- Topic: Negative value of superconducting gap
- Replies: 13
- Views: 35015
Re: Negative value of superconducting gap
Hello, Yes I tried, sometimes I get the minimum spread and sometimes there are large spreads. Even then the negative value of Min Superconducting gap appears. Could you please suggest how can I make them small. It is like a black-box, and if I have to run it again and again it will take forever to g...
- Sat Jul 08, 2023 4:17 am
- Forum: Running the code
- Topic: Negative value of superconducting gap
- Replies: 13
- Views: 35015
Re: Negative value of superconducting gap
Dear Sir, Yes, I checked it and found that the Wannier bands are very well fitted with DFT bands. But the spreads for some of the atoms are large. Attaching the spreads and the Wannier bands. Please check. Running Wannier90 Wannier Function centers (cartesian, alat) and spreads (ang): ( 0.49925 0.28...
- Sat Jul 01, 2023 10:34 am
- Forum: Running the code
- Topic: Negative value of superconducting gap
- Replies: 13
- Views: 35015
Re: Negative value of superconducting gap
Hello Sir, I am using wscut = 0.4 eV which is 10 times of Upper limit over frequency integration. And yes, the "Max Superconducting gap" remain positive when the "Min Superconducting gap" was negative. I am attaching my input again for your consideration. -- &inputepw prefix = 'nsms', outdir = './ou...