[Pw_forum] local and global minimums in relaxation

[Paolo Giannozzi]

On Dec 21, 2012, at 20:01 , Sergey wrote:

> when I do relaxation (using bfgs algorithm), I end up with the  
> system in
> one of the minimums. It can be local one or it can be global one. And
> there is probably several other possible local minimums in the system.
> How can I publish such a result? As I see in the papers no one usually
> describe this issue. Usually it is just - 'we performed structural
> optimization (relaxation) and here is the result.'
>
> How to deal with this matter?

if you find a better way to deal with this matter, your future career is
guaranteed. It is a well-known problem. That's way smart people
have invented simulating annealing, genetic algorithms,  
metadynamics, ...

P.
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Paolo Giannozzi, Dept of Chemistry&Physics&Environment,
Univ. Udine, via delle Scienze 208, 33100 Udine, Italy
Phone +39-0432-558216, fax +39-0432-558222