Page 2 of 2

Re: Unfamiliar error during electron-phonon calculation

Posted: Wed Jul 21, 2021 7:59 pm
by hlee
Dear Mehmet:

In your cases, there are some missing PWs needed to fold wave functions; usually it doesn't happen, but it happens in your system due to the crystal structure.

I think that though it requires additional scf, phonon, nscf, and epw runs, the best solution is just to use the higher PW cutoff, for instance, 100 or 90 Ryd.


H. Lee