UT theoretical chemistry code forum

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.

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

[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.

Can somebody help me？
Many thanks！

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

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

Thanks. I will try.