[Pw_forum] Simulated annealing

[Yonas Abraham]

One way is to use cp.x (Car-Parrinello MD) that comes
with the espresso package.
the simple step would be

-minimize the wavefinction
-minimize the geometry
-heat the system 
-tern the temperature off and let the geometry relax

But I don't know if there is such thing on the pw.x.

/yonas


--- Diep Vinh Quang <vdiep at ictp.it> wrote:

> Dear pwscf users,
> 
> Does anyone know how to include the simulated
> annealing technique into the
> pwscf code in order to find the best configuration
> of atoms in a unit cell
> (lowest energy)?
> 
> My system is polyethylene and at very high pressure
> it has a lot of local
> minimums. Therefore we need to find the global one.
> 
> Thank you very much in advance.
> 
> Best regards
> Vinh
> 
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