UT theoretical chemistry code forum

Hi, if a metastable state shows up in an NEB run, is it going to speed down the convergence?
if yes, any suggestions when doing such calculation?
Thank you.

By metastable do you mean the NEB found an intermediate minima?
- If this is the case I would stop the calculation, converge the intermediate, sand then start two NEBs connecting state 1 to the intermediate and then the intermediate to state 2.

If by metastable you mean you have found a shoulder and along this shoulder you have low curvature modes the NEB will converge slower (especially with quick-min). This would be a case in which I would make use of some higher order optimizers that make use of the curvature. (IOPT=1, IOPT=2)

Dan

I mean the first, thank you.