Unfamiliar error during electron-phonon calculation

Post here questions linked with issue while running the EPW code

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hlee
Posts: 262
Joined: Thu Aug 03, 2017 12:24 pm
Affiliation: The University of Texas at Austin

Re: Unfamiliar error during electron-phonon calculation

Post 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.

Sincerely,

H. Lee

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