[Pw_forum] about the path length in NEB calculations

Paolo Giannozzi giannozz at democritos.it
Wed Mar 25 16:30:05 CET 2009

lfhuang wrote:

> I wonder why the path length in NEB calculation always increase in the 
> progress of calculations [...] even though the path is a straight 
> line with the two end fixed?

the ends are fixed, the length is not. Typically one starts a NEB
calculation with a straight line (in configuration space) and ends
with a curved line. Guess which one is shorter?

Paolo Giannozzi, Democritos and University of Udine, Italy

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