[Pw_forum] about metal and molecular dynamics

Nicola Marzari marzari at MIT.EDU
Fri Sep 28 02:17:56 CEST 2007

Wei Zhou wrote:
> thank you for your answer. but I want to know if the pw.x of QE code can 
> do variable cell dynamics 'npt' using nose to control temperature. or 
> the cp of QE code can do this  .or both of them can do this .

The cp code, in its current cvs version, can do md in metals
using the "ensemble-DFT" algorithm. It's recent and poorly
documented (my fault - e.g. the only smearing that works is "cs",
even if "fd" is what is reported...), but we keep working on it, and
it's already in a stable/robust form. It uses the nose thermostat.
We hadn't really given any thought to the npt dynamics earlier on,
but we are testing it these very days.


Prof Nicola Marzari   Department of Materials Science and Engineering
13-5066   MIT   77 Massachusetts Avenue   Cambridge MA 02139-4307 USA
tel 617.4522758 fax 2586534 marzari at mit.edu http://quasiamore.mit.edu

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