EPW Forum

Hi,

It seems that the EPW interpolation is not performing well in your case. Can you please share your scf, nscf, ph, and epw input files, along with the IFC file, so I can check what might be causing the issue?

Best regards,
Shashi

Hi Abir,

Do you mean mode resolved phDOS from EPW calculations?

From EPW calculations, you can get mode-resolved PhDOS by using eliashberg=.true.


Regards,
Shashi

Hi Hust, When you want to use Quadrupole corrections, you need to keep the .fmt files from scratch. But if you read quadrupole.fmt file only from the restart step, there might be an issue. As in the Bloch-Wannier electron-phonon matrix uses dipole correction, while in the Wannier-Bloch step, you are ...

Hi Agathyan, There will be no significant difference in results. The exciton-phonon coupling only works when you enable HDF5. In EPW5.9, the exciton-phonon was not implemented. The warning is added to notify the user that if you want to use exciton-phonon, you need to use HDF5. Without seeing any ...

Hi Guodonglin, Have you checked phonon dispersion using QE by reading the IFC file? Is your phonon dispersion from EPW by reading the IFC file closer to your QE results? Also, can you please share some plots with asr_type "no", "crystal", and "simple" ? One note, during wannierization num_iter ...

Dear Nikhita, It is difficult to determine the appropriate value for skip_bands without looking at your bands.dat file and the corresponding band structure plot. Could you please share your band structure file, the scf.out file, and a plot of the band structure? If possible, also include the partial ...

Dear Agathyna,

As Nina mentioned, the q-paths units are slightly different in EPW and phonon band structure.

If you add this tag q_in_cryst_coord=.true. in your matdyn.in file and then generate the dispersion file, this would resolve the path issues.

Regards,
Shashi

Hi Mab, From your input1–3 and output1–3 files, it seems that the results do not change with the increasing number of Wannier bands. This makes sense, since only one band crosses the Fermi level as you mentioned. What surprises me more is the large variation in Tc with the fsthick window. To better u ...

Hi, To output k-point coordinates in crystal coordinates (instead of Cartesian) in the mobility_nk.fmt file, you can modify printing.f90 as follows: You can store crystal coordinates before conversion: xkk_cryst = xkf_all(:, ik) ! These are in crystal coordinates CALL cryst_to_cart(1, xkk_cart, bg ...

Hi Krishnedu, You don’t need to worry too much about the temperature range of the peak. For anisotropic calculations, we typically take the average quasiparticle gap at a given temperature and fit it either using the BCS equation or a simple guide-to-the-eye fit. Also, please keep in mind that the t ...