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