[CP2K:5728] Re: Nickel cell optimization

Alex nedo... at gmail.com
Fri Oct 10 23:15:16 UTC 2014



>
> Relatively, yes. A few months at this point, I think. 
>

Ah. now that makes sense.  

What do you mean by "this thing"? 
>
> There's conventional langevin too, by the way, as a different ensemble.

 
"This thing" is my version of CP2K. Yes, the "LANGEVIN" ensemble version is 
there, there's just no documentation of what that does to barostatics. I 
need both thermostat and isotropic barostat. If I select LANGEVIN as the 
ensemble, is that effectively well-damped NVT?
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <https://lists.cp2k.org/archives/cp2k-user/attachments/20141010/f1f36ced/attachment.htm>


More information about the CP2K-user mailing list