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

[Biswajit Santra]

Hi Jingyang,

Apart from the already suggested techniques I can suggest a new way of
doing BOMD within CP framework. Currently, the method is only available in
an in-house modified QE code. We did not try it for as diverse system as
you have mentioned. In principle, it should work for your case. If you are
willing to try we will be happy to share the code. You can reach us at
bsantra at princton.edu.

Thanks,

Biswajit Santra
Mobile: +1-609-227-9202
http://www.princeton.edu/~bsantra/

On Tue, Jun 27, 2017 at 4:29 PM, Paolo Giannozzi <p.giannozzi at gmail.com>
wrote:

> 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
> >
> > _______________________________________________
> > Pw_forum mailing list
> > Pw_forum at pwscf.org
> > http://pwscf.org/mailman/listinfo/pw_forum
>
>
>
> --
> 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
>
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