[Pw_forum] about metal and molecular dynamics

[Nicola Marzari]

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.


			nicola



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Prof Nicola Marzari   Department of Materials Science and Engineering
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