[Pw_forum] Non converging neb calculation

[Paolo Giannozzi]

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