Dear Ashkan, 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. Best, Vardha. IISER Bhopal On Sat, Dec 24, 2016 at 5:06 PM, ashkan shekaari <[email protected]> wrote: > Dear experts, > Is it sensible performing CPMD simulations in a time duration of about 300 > fs? > How should such a parameter be determined? > > > Regards, > Ashkan > > *Ashkan Shekaari* > Plasma Physics Research Center > Science and Research Branch > I A U, 14778-93855 Tehran, Iran. > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum >
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