Negative energy. barrier

Vasp transition state theory tools

Moderator: moderators

Post Reply
anirudhnk2
Posts: 10
Joined: Sun Oct 08, 2023 5:40 pm

Negative energy. barrier

Post by anirudhnk2 »

Hello,

What does it mean when all the intermediate images are having negative energy and thus the barrier is also negative? what should be done in this case?

Thank you.
Attachments
Screen Shot 2023-10-08 at 10.44.19 AM.png
Screen Shot 2023-10-08 at 10.44.19 AM.png (299.23 KiB) Viewed 55339 times
gvinios
Posts: 7
Joined: Mon Oct 09, 2023 4:04 am

Re: Negative energy. barrier

Post by gvinios »

I came across the same situation a few days ago. In my case, I redefined the reaction pathway (subdivided it) because I noticed that there were local minima between the starting and ending points.

Did you also use the script nebbarrier.pl to generate the image energies?
graeme
Site Admin
Posts: 2276
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: Negative energy. barrier

Post by graeme »

This is usually due to having different computational settings for the endpoints as compared to the neb images.
gvinios
Posts: 7
Joined: Mon Oct 09, 2023 4:04 am

Re: Negative energy. barrier

Post by gvinios »

[quote=graeme post_id=25813 time=1696863787 user_id=2]
This is usually due to having different computational settings for the endpoints as compared to the neb images.
[/quote]

Hey prof.

Could you please have a look at this thread?

https://theory.cm.utexas.edu/forum/view ... hp?t=15624

Please :)
Post Reply