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? P. -- Paolo Giannozzi, Democritos and University of Udine, Italy
