Thanks god. I was thinking I'm some kind of hollow man nobody can see me. However, dear axel recently a group of magicians accomplished such a "doomed project" successfully.
PHYSICAL REVIEW B 96, 054111 (2017). ------------------------------------------ S. J. Mahdizadeh On Oct 23, 2017 9:16 PM, "Axel Kohlmeyer" <[email protected]> wrote: > > > 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 >
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