varadharajan.srinivasan at gmail.com
Sun Dec 25 10:09:27 CET 2016
I am not sure what you mean by "sensible" but it is possible to run CP-MD
simulations for that long and even longer (if you can afford). As always,
you have to careful, though, to avoid energy drifts and maintain energy
separation between electronic and ionic subsystems. Also, you might have to
run as long as it takes to get meaningful statistics of your system,
particularly, for the lowest frequency modes you are interested in.
Hope that helps.
On Sat, Dec 24, 2016 at 5:06 PM, ashkan shekaari <shekaari at gmail.com> wrote:
> Dear experts,
> Is it sensible performing CPMD simulations in a time duration of about 300
> How should such a parameter be determined?
> *Ashkan Shekaari*
> Plasma Physics Research Center
> Science and Research Branch
> I A U, 14778-93855 Tehran, Iran.
> Pw_forum mailing list
> Pw_forum at pwscf.org
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the users