[Wien] Whether structure optimization can achieve global minimization?

丁一凡 yfding0375 at foxmail.com
Sat Sep 8 10:35:01 CEST 2018


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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