Problem during TS-searching by CI-NEB

[leon_qian]

Hi everyone,

In my simulation of O+CO-->CO by CI-NEB, the C-O distance of the CO molecule (not the distance of O adatom and C) in some images becomes very large (>>the C-O bond length), and the simulation fails to converge.
Have anybody encountered this problem? How to solve it?
Thanks!

I have lowered the POTIM to 0.05, but the problem still exits.

[lgxyz]

Pls check the order of the corresponding atom in both reactant and product. The disorder may cause this kind of problem.

[leon_qian]

[quote="lgxyz"]Pls check the order of the corresponding atom in both reactant and product. The disorder may cause this kind of problem.[/quote]


Thanks!
The order was checked before submission, and checked once more just now. I'm sure the order is right.
Thanks again for your kind reply.

[leon_qian]

Can somebody help me？
Many thanks！

[lgxyz]

Pls try another optimizers or ALOG. Decrease the criterion in the first run.

[leon_qian]

[quote="lgxyz"]Pls try another optimizers or ALOG. Decrease the criterion in the first run.[/quote]

Thanks. I will try.