UT theoretical chemistry code forum

Thanks! I will try out either more images or switch to the dimer method to see how it goes.

Thank you for your reply! I think I will put some time to recalculate my initial states and final states with ISYM=0.

The reason I ask the second question is because I have been trying to get the TS for this reaction whereby the band is converged to about 0.1eV/A but then does not go any lower. I ...

In addition, could I also quickly ask if it is certain that images with angles close to 90 are not going to converge, and so once I see that extra images should be added immediately? How about images with angles less than 90 e.g. ~50?

Dear Prof Graeme,

I have read that you recommend ISYM=0 for NEB calculations. I have recently started doing this. However, I would like to know if the endpoints need to have been converged with ISYM=0 as well?

I believe it should not affect the convergence of the band, however, my primary concern ...