[Pw_forum] heating and cooling vc-md

[Axel Kohlmeyer]

On Mon, Oct 23, 2017 at 1:04 PM, Jalil Mahdizadeh <saja.mahdizadeh at gmail.com
> 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
>
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-- 
Dr. Axel Kohlmeyer  akohlmey at gmail.com  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.
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