NEB distances in the MEP
Posted: 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,
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,