Search found 2 matches

by RonenKru
Fri Jul 26, 2019 12:17 pm
Forum: VTSTTools
Topic: cNEB Diverges in specific images
Replies: 2
Views: 10826

Re: cNEB Diverges in specific images

Thank you Professor!
by RonenKru
Sat Jul 13, 2019 1:07 pm
Forum: VTSTTools
Topic: cNEB Diverges in specific images
Replies: 2
Views: 10826

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-...