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by kulman
Tue Nov 27, 2018 6:54 am
Forum: Running the code
Topic: Electron phonon coupling elements for isolated molecule
Replies: 0
Views: 4712

Electron phonon coupling elements for isolated molecule

I want to obtain electron coupling matrix elements for an isolated molecule pyridine. For this I have completed the scf & phonon calculations, followed by scf, nscf & epw (for epw, I use a Gamma point calculation). In the epw calculation, I find that the code gets stuck after during the kgma...