Dear Prof. Graeme,
I will try again based on your suggestions. Thank your very much.
Jingbo
Search found 3 matches
- Sat Feb 23, 2013 1:43 am
- Forum: VTSTTools
- Topic: NEB computation for CH3O + H reaction
- Replies: 4
- Views: 12240
- Sat Feb 23, 2013 1:40 am
- Forum: VTSTTools
- Topic: NEB computation for CH3O + H reaction
- Replies: 4
- Views: 12240
Re: NEB computation for CH3O + H reaction
[quote="kambiz"]Hi, Sorry, but just a question, So after using IOPT=7, all forces are less than 0.1 and then after using IOPT = 1, the job is not converging?? Cheers[/quote] Yes. I have done some NEB calculations, my experience is that It is hard to converge using IOPT=1 and EDIFFG=-0.03 a...
- Wed Feb 20, 2013 2:54 am
- Forum: VTSTTools
- Topic: NEB computation for CH3O + H reaction
- Replies: 4
- Views: 12240
NEB computation for CH3O + H reaction
Dear everyone, I want to compute the reaction barrier of reaction CH3O + H --> CH3OH on Cu(111) surface in order to reproduce others work. I adopt 6 images and firstly converge with the setup: IOPT=7, timestep=0.01, EDIFFG = -0.1, ENCUT = 300, PREC = normal (decrease computation cost) after converge...