UT theoretical chemistry code forum

Hi,

When the script nebbarrier.pl is used, the file neb.dat is obtained. In this file, I can get the distance between images along the reaction coordinate. And the script dist.pl can also result in the distance between two configurations. However, I found the resulted distances of these two script were different. Can anybody tell me why?

Thanks a lot.

Yi-An

That's a bit strange since the nebbarrier.pl uses the dist.pl script to calculate the distances along the band (on line 50).

Check if you are comparing POSCARS and/or CONTCAR files in the same way that the nebbarrier script is. Also, note that the distance between images 1 and 3 is the sum of distances between (1 and 2) and (2 and 3).

One more thing: an older version of the nebbarrier.pl script grepped for the distances between images in the OUTCAR files. There is a commented line 29 that did this. If you have an old version of the script, that might explain small differences in distance.

Thank you. I have made a mistake in the defination of the distance generated by the script nebbarrier.pl.

In the nebbarrier.pl code $dist_cum+=$dist; dist_cum is used as the distance.
So a curve is longer than between the two endpoints straightforward.