[Pw_forum] Is cp.x suitable for metal-semiconductor interface?

[Jingyang Wang]

Dear QE users,

I have read somewhere that the Car-Parrinello method is not suitable for
metals due to vanishing band gap. I'm wondering if it could be useful for a
metal-semiconductor interface configuration? If not, how about the
ensemble-DFT approach in cp.x?

Best regards,

Jingyang Wang
Ph.D. candidate
School of Applied and Engineering Physics
Cornell University
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