[Wien] Whether structure optimization can achieve global minimization?

[Víctor Luaña Cabal]

* 丁一凡 <yfding0375 at foxmail.com> [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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