Update: When I first ran the nebresult.pl script, it generated various files, and this time I noticed that the neb.dat file was updated with the following data:

0 0.000000 0.000000 0.000000 0

1 19.846714 -12.324307 0.522118 1

2 39.643102 -10.626521 -2.124996 2

3 59.645364 1.283551 -4.298445 3

4 80.055967 -4.314786 -3.865482 4

5 100.896856 -3.956906 1.547100 5

6 120.487371 0.024674 0.000000 6 Now, I'm wondering what could have caused this update. Does any one has insights on why the neb.dat file was updated in this manner, especially after running nebresult.pl? Could this behavior be due to some issue with the initial script execution or the way the distances were calculated earlier?

Hey Trivanni Yadav

I don't have answers for all your questions, but I'll try to clarify a few. I've only used the nebmake.pl script to linearly interpolate the path and nebbarrier.pl to generate the neb.dat file. The columns in the neb.dat file are as follows:

(1)Image number | (2)Cumulative distance along the path | (3)Energy |(4)Force, projected along the path | (5)Directory number

As for the two outputs you got, they're essentially the same since what matters most is the energy vs. image number, which is identical in both. Just a comment - it’s odd that the first output shows no cumulative distance along the path, despite the correct* energies and forces. Anyhow, the units of distance and energy are angstroms and eV, respectively (not too sure if this depends on where you're running your code; in VASP, that’s what I have).

*at least it's compatible with your other runs.

Comments on your second post:

If you look closely at the latest results, those obtained from nebresult.pl are exactly the same as the ones you got from nebbarrierdist.pl. Like I said, I haven’t used these scripts at all, but I can help by pointing you to this website:

https://theory.cm.utexas.edu/vtsttools/scripts.html

Based on your results, you're good. I don't see any inconsistencies -just focus on the first and third columns of the neb.dat file. If I were on your shoes, I would just double check the energy landscape obtained and see if it can be physically validated.

Hope this gives you some direction.

Best, Gabriel Vinicius

Thanks, Gabriel. I figured out where I was a little wrong. However, now I'm facing a different issue. If you'd like to read about it, here's the thread. Let me know your insights.

https://www.researchgate.net/post/NEB_Job_Stuck_at_84th_Iteration_Without_Error-Assistance_Needed