UT theoretical chemistry code forum

A tighter convergence criteria won't help. It's already at 0.05 eV/Ang, and while it'll dip below 0.05, the curvature won't be negative, and thus it keeps cycling through.

I am currently trying to use the dimer routines in TSASE to calculate some reaction barriers with GPAW. However, I run into a small problem wherein I can reach the force convergence, but the curvature is positive. Thus, what I end up with is something that looks like:

4 0.139406 -1.507605 -443 ...