On Mon, Oct 23, 2017 at 1:04 PM, Jalil Mahdizadeh <[email protected] > wrote:
> Dear QE users, >> >> I'm going to perform some vc-md with gradually heating/cooling process >> until achieving phase transition temperature. Does any body know how to do >> heating/cooling process in vc-md? I know that only "rescaling" option is >> implemented for vc-md. Could Nobody help me? >> > i suppose nobody has replied, because nobody wanted to tell you that what you are asking about, is a doomed project. at the time scales accessible to DFT based MD simulation, heating/cooling will *always* be rapid. also, it is a good idea to stay away from phase transition temperatures, since there you will have very bad sampling of phase space and suffer from massive finite size effects. axel. > >> Cheers. >> >> >> > > > > -- > S. J. Mahdizadeh > > _______________________________________________ > Pw_forum mailing list > [email protected] > http://pwscf.org/mailman/listinfo/pw_forum > -- Dr. Axel Kohlmeyer [email protected] http://goo.gl/1wk0 College of Science & Technology, Temple University, Philadelphia PA, USA International Centre for Theoretical Physics, Trieste. Italy.
_______________________________________________ Pw_forum mailing list [email protected] http://pwscf.org/mailman/listinfo/pw_forum
