Energy result of geometry optimization is not global minimum

Samuel Andermatt samuel.a... at
Mon Feb 16 09:27:20 UTC 2015

It is a minimum, that can be the global minimum or a local minimum. This 
means that the gradient of the energy towards the atom positions will be 
close to zero.
Making sure one finds the global minimum of a structure is a difficult task 
and requires more than just geometry optimization.

What you see at the end is something different, that is not related to 
global or local minimas. It means that in the last step the energy was 
rising. However it was rising by an amount smaller than the convergence 
criteria, therefore the result is considered to be close enough to the 
minima to stop the optimization.
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