NEB distances in the MEP

Message

var · #1 Post by **var** » Tue Jun 19, 2012 7:21 pm

Hello,
in a NEB calculation the distances in the MEP between images must be the same (within 2 decimals ?). The distance in the MEP between any of the two end points and the nearest image should be the same as between images after optimization ? Initially, all the distances between nearest neighbors (image-image, image-end point) are the same number, after linear interpolation.
Thanks a lot !.
Best regards,

kambiz · #2 Post by **kambiz** » Mon Jun 25, 2012 3:37 am

Hi,

For the initial guesses, the inter-image distances could be different (in case of manual editing). During NEB inter-image distances become equal.

Cheers