EPW Forum

Hi Shashi,

Thank you very much for your help! As you can tell, when filkf = 'path2.dat', the Fermi energy calculation is wrong.I used your input file, annotated out dis_num_iter=1000, and successfully obtained the phonon spectrum data.

Regards,
Fale Li

Hi Shashi，

I do want to get a phonon dispersion plot, and I have band_plot =.true in my epw.in file. phonselfen=.false., but the output file has no phonon dispersion data. Could the reason be that I'm using a virtual crystal approximation to generate the pseudopotential?

Regards,
Fale Li

Hi Shashi，

Thanks for your suggestion, I set ephwrite=.false., eliashberg=.false., liso=.false., limag=.false in epw.in. With filkf and filqf set, epw can operate normally.
But there is still no phonon spectrum data in the output file.

Best regards,
fale li

Hi Fale li, Your path2.dat file which you have attached has no points and is empty. That results in divide by 0 error since nktotf is 0. Please provide a correct path2.dat file. Best regards, Sabya. Dear Sabya, Is the path2.dat file you see empty? But the path2.dat file I used for calculation is ...

Dear Experts, When I run the mpirun-np 64 epw.x-npool 64 < epw.in > epw.out command to calculate the phonon spectrum data, this error occurs [iap01:2753851:0:2753851] Caught signal 8 (Floating point exception: integer divide by zero) ==== backtrace (tid:2753851) ==== 0 /lib64/libucs.so.0(ucs_handle ...

Dear Li, Thank you for sharing the spatial decays. They appear to be well localized with respect to the lattice vectors. While it might be possible to slightly improve the spatial localization by increasing the number of Wannier orbitals, it is unlikely that this is the main cause of the ...

Dear Li, I initially misunderstood that you were using EPW for Pb, but you are actually working with TaNbHfZr, correct? To rule out the possibility that the issue originates from the orbitals, it would be prudent to re-examine them, especially when dealing with a new system in EPW. Have you plotted ...

Dear Li, Even if the Wannier bands closely reproduce the DFT bands, the Wannier orbitals may not be ideal for EPW. To effectively interpolate the electron-phonon interaction, the Wannier orbitals must be spatially localized. I strongly recommend repeating the calculations using the s and p orbitals ...

Dear Li, I guess your calculations are collinear and do not account for spin-orbit interaction, which may lead to an overestimation of the Allen-Dynes Tc compared to its expected converged value. With this in mind, I have a few concerns: 1. If the target system is truly fcc Pb, the p orbitals of Pb ...

Dear all， When I calculated the gap function and the superconducting transition temperature by solving the isotropic Migdal-Eliashberg equation with the example of fcc Pb, the results obtained are as follows： Finish reading a2f file Electron-phonon coupling strength = 3.2617374 Estimated Allen-Dynes ...