EPW Forum

Hello,

I want to compute the superconducting properties of a material after applying anharmonic corrections to dynamical matrices. To do that, I compute the anharmonic corrections using a different code, and then update the .dyn files that Quantum Espresso generates to make sure the format is consistent, and only the dynamical matrix entries, frequencies and eigenvectors are updated. I do not update any other files in the process. When I run EPW in this directory, I realize that the output is identical to the calculation without the anharmonic corrections (running EPW directly after the regular DFPT calculation). The reported frequencies in the epw.x output are not the ones in the .dyn files, which means EPW must be getting them from some other files. In short, where does EPW read the dynamical matrices from? In other words, which files should I change if I want to modify the dynamical matrices (and as a result, phonon eigenvalues, eigenvectors) that EPW uses in the calculation? Thank you!

Best,
Mehmet

Dear Mehmet:

If you don't restart the EPW calculations with *.epb* or *.epmatwp, the dynamical matrices are imported from those in the folder which was generated by using the python script of pp.py.

I think that you already know it.

Sincerely,

H. Lee

Dear H. Lee,

Thank you for reminding me about the save folder. Indeed, I didn't update the dynamical matrix files there but instead, just updated the original files created by the ph.x run. Hopefully it should work now. Thank you very much for your help!

Best,
Mehmet