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

[Paolo Giannozzi]

You can use the CP code in metals or semimetals, but it is not easy:
you have either to use a Nosé thermostat on electrons, or to be
prepared to "quench" the electron dynamics when electrons get too
"hot". The ensemble dynamics should be the ideal solution for metallic
cases, but don't expect much support in case of problems.

Paolo

On Mon, Jun 26, 2017 at 4:44 AM, Jingyang Wang <jw598 at cornell.edu> wrote:
> 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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-- 
Paolo Giannozzi, Dip. Scienze Matematiche Informatiche e Fisiche,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222