[Wien] Whether structure optimization can achieve global minimization?

[??????]

Dear Stefaan and V??ctor,


Thank you very much for the detailed suggestions. :)


Best regards.___
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Re: [Wien] Whether structure optimization can achieve global minimization?

[Víctor Luaña Cabal]

* 丁一凡  [2018-09-08 16:35:01 +0800]:
> I browsed almost all of the mailing lists, but I didn't find this topic, I 
> would like to inquire about the structure of the optimization of the global 
> minimum. 
> 
> 
> It is difficult to find the global minimum in the high dimensional potential 
> energy surface. It requires us to traverse the potential energy surface, 
> eliminate many local minimums, and finally find the global minimum. Some 
> algorithms for searching for global minimization include genetic evolution 
> algorithm, random searching, simulated annealing and so on.
> 
> 
>  My question is whether Wien2k can achieve global minimization, and if so, 
> how do I need to do that? Any comment(s) would be highly appreciated.

Few codes, either in solid state calculations or in molecular structure,
try to find the global minimum. That is a quite special task and it has
its own community. If you describe your intentions with some detail
there is easier to address you in the right direction: ¿do you want to
get a contact in the field? ¿Find a code? ¿Learn on the subject?

Remember that the optimal geometry depends heavily on the thermodynamic
conditions. Finding phase transitions is a highly relevant topic on the
wien2k community.

Cheers,
Víctor Luaña
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Re: [Wien] Whether structure optimization can achieve global minimization?

[Stefaan Cottenier]

As any other DFT code, the geometry optimization in WIEN2k finds the local 
minimum that is 'nearest' to the cell you used as a start. It's very stable and 
efficient in doing so. If you want to find the global minimum - i.e. a crystal 
that can be entirely different from the structure you start from - you need to 
couple your DFT code to a code that is meant for global structure search. 
Examples are AIRSS (random structure search), USPEX (evolutionary algorithm) or 
CALYPSO (particle swarm algorithm).

Stefaan


Van: Wien  Namens ???
Verzonden: zaterdag 8 september 2018 10:35
Aan: wien 
Onderwerp: [Wien] Whether structure optimization can achieve global 
minimization?

I browsed almost all of the mailing lists, but I didn't find this topic, I 
would like to inquire about the structure of the optimization of the global 
minimum.

It is difficult to find the global minimum in the high dimensional potential 
energy surface. It requires us to traverse the potential energy surface, 
eliminate many local minimums, and finally find the global minimum. Some 
algorithms for searching for global minimization include genetic evolution 
algorithm, random searching, simulated annealing and so on.

 My question is whether Wien2k can achieve global minimization, and if so, how 
do I need to do that? Any comment(s) would be highly appreciated.
___
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[Wien] Whether structure optimization can achieve global minimization?

[??????]

I browsed almost all of the mailing lists, but I didn't find this topic, I 
would like to inquire about the structure of the optimization of the global 
minimum. 


It is difficult to find the global minimum in the high dimensional potential 
energy surface. It requires us to traverse the potential energy surface, 
eliminate many local minimums, and finally find the global minimum. Some 
algorithms for searching for global minimization include genetic evolution 
algorithm, random searching, simulated annealing and so on.


 My question is whether Wien2k can achieve global minimization, and if so, how 
do I need to do that? Any comment(s) would be highly appreciated.___
Wien mailing list
Wien@zeus.theochem.tuwien.ac.at
http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
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