[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?
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