EPW Forum

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...

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...

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

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...

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 ~...

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...

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...

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...

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...

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...