On Sun, 2012-11-18 at 23:38 +0100, Korir Kiptiemoi wrote: > I performed neb calculation using the input attached, > but [...] the system does not converge even though the > initial and final states optimized beforehand.
I guess what "does not converge" is the NEB procedure. I know very little about NEB, except that it is very easy to give incorrect starting points and to get funny-looking results. Remember that the code wlll blindly interpolate the path between the initial and final point, keeping the provided ordering of atoms. In your output the path length is estimated to 70 a.u., which seems to me a lot for a vacany migration. P. -- Paolo Giannozzi, IOM-Democritos and University of Udine, Italy
