About NEB calculations

Vasp transition state theory tools

Moderator: moderators

Post Reply
poonamsharma
Posts: 4
Joined: Wed Oct 06, 2021 1:46 pm

About NEB calculations

Post by poonamsharma »

Dear Users and Experts,
I am trying NEB calculations. I created 4 images in between initial and final relaxed structure and I am getting very high energy values.
00 -395.94910849 = 0
01 37.30329488 = 37.30329488+395.94910849 = 433.25240337
02 1018.48104960 = 1018.48104960+395.94910849 = 1414.43015809
03 1001.09925193 = 1001.09925193+395.94910849 = 1397.04836042
04 37.79655317 = 37.79655317+395.94910849 = 433.74566166
05 -395.95035434 = -395.95035434+395.94910849 = -0.0012458499999752348

After structure visualization, I found that the atoms in the intermediate positions are overlapping with other atoms in the structure. IN the attached ZIP 00 and 05 are my initial and final structures. Please suggest me about how can I form correct intermediate images.
Attachments
NEB_run.zip
(24.21 KiB) Downloaded 173 times
graeme
Site Admin
Posts: 2256
Joined: Tue Apr 26, 2005 4:25 am
Contact:

Re: About NEB calculations

Post by graeme »

You need to reorder the atoms between your initial and final states so that only one atom is moving, rather than half of them.
poonamsharma
Posts: 4
Joined: Wed Oct 06, 2021 1:46 pm

Re: About NEB calculations

Post by poonamsharma »

Dear Expert,
Thank you so much for your suggestion.
Thanks once again.
Post Reply