EPW Forum

Hi Nikitha, As Xiao pointed out, if DOS is zero there are no states for scattering. If this is indeed what you intend to do, then you need to shift the Fermi energy in EPW by setting efermi_read=.true. and fermi_energy=xx . Also you have not showed EPW input only pasted QE input. In QE, you can not ...

Hi Nikitha, You can use the ZG module of the EPW (see EPW 2023 paper) to compute anharmonic force constants. Using the anharmonic force constants with the harmonic dvscf you can use it for Eliashberg calculations. For the anharmonic special displacement method, see the 16:15-17:45 tutorial on Friday ...

Dear Markus, Are you using the same "acoustic" sum rule " asr_typ "? Can you try with asr_typ='crystal' and recheck? Also, when you are using anharmonic IFC from SSCHA, can you please check with fd=.true.[/quote] along with asr_typ='crystal'. Note: Also, when you are using lifc=.true., please make ...

Hi Abir,

For xy and Z contributions, you can use the Quantum ESPRESSO matdyn. modes file.

From EPW, you can get interpolated phonon dispersion by setting

band_plot=.true.
filqf='qpath file'

For phonon DOS in EPW, use

eliashberg =.true.

Hope it helps.

Regards,
Shashi

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 ...