UT theoretical chemistry code forum

Thank you,

I very much appreciate your help!

Best,
Ioanna

Thank you for your suggestions, Prof. Henkelman. My plan is to unfix more atoms - actually all the Pt atoms and CO molecules, once I find a converged band, however, how could I take advantage of the converged band in this case? Since I will have to relax the initial and final states and interpolate ...

I believe I shared a folder with you using Dropbox.

Thank you in advance for looking at it!

Thanks,

I will email you one of my runs as an example.

Professor Henkelman, I've been running several NEB calculations on CO-saturated graphene-supported and free Pt13 nanoclusters to calculate the barrier for CO oxidation. I run 20 steps without climbing image and then I turn CI on and continue running iteratively. The problem is that after several hun...