Search found 2 matches
- Fri Jul 26, 2019 12:17 pm
- Forum: VTSTTools
- Topic: cNEB Diverges in specific images
- Replies: 2
- Views: 13348
Re: cNEB Diverges in specific images
Thank you Professor!
- Sat Jul 13, 2019 1:07 pm
- Forum: VTSTTools
- Topic: cNEB Diverges in specific images
- Replies: 2
- Views: 13348
cNEB Diverges in specific images
Hello Prof. Graeme,
I am trying to use cNEB for calculation of the energy barrier for catalysis of CO2 over MoS2 slab (On a specific side).
The reaction is as followed: MoS2 + H(ads) + CO2(g) ---> MoS2 + COOH (ads).
I am using IOPT=3 and 8 images, Attached cNEB files.
In this case it seems images 1 ...
I am trying to use cNEB for calculation of the energy barrier for catalysis of CO2 over MoS2 slab (On a specific side).
The reaction is as followed: MoS2 + H(ads) + CO2(g) ---> MoS2 + COOH (ads).
I am using IOPT=3 and 8 images, Attached cNEB files.
In this case it seems images 1 ...