[Pw_forum] heating and cooling vc-md

[Jalil Mahdizadeh]

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" <akohlmey at gmail.com> wrote:

>
>
> 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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