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how to know about stable structure
Date: 2016/02/10 17:27
Name: sanjeev   <>

Dear all,

Generally when we simulate any atomic cluster and if we dont find any imaginary frequency in its calculated vibrational
spectrum, we consider it as stable structure.
Openmx does not calculate vibrational frequencies, then how to know that the simulated structure will be a stable structure
or a transition state?
thanking in advance
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Re: how to know about stable structure ( No.1 )
Date: 2016/03/15 13:35
Name: T.Ozaki


An alternative way is to perform molecular dynamics simulations
at a finite temperature. If the structure is in a transition state,
you may observe a structural change.

Also, if you optimize the structure by using the steepest decent method
until reaching an almost convergent structure, and then switch to a quasi
Newton type optimizer, the obtained structure is generally a stable structure
rather than a transition state.



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