On Mon, Oct 23, 2017 at 2:31 PM, Jalil Mahdizadeh <[email protected] > wrote:
> 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. > please note that you asked about "phase transition" without any particular detail of what kind of transition you are after. in the most general case one would assume a solid-liquid or liquid-gas transition. those are activated processes with a significant barrier and all the issues i mentioned. in fact, if somebody is after determining a melting point or similar this way, even classical MD will fail. if you look at the transition in the paper you quote, it is a solid-solid transition with rather minimal changes to the geometry and probably a very small activation barrier, if any. yet, those folks still used a very large supercell. that is quite telling. at any rate, my statement, that any temperature increase will be "rapid" for AIMD simulations still stands. axel. > 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 >> > > _______________________________________________ > 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.
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