Energy result of geometry optimization is not global minimum
Samuel Andermatt
samuel.a... at student.ethz.ch
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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