Search found 2 matches

by glenjenness
Sat Apr 04, 2015 2:30 pm
Forum: tsase
Topic: GPAW with TSASE
Replies: 3
Views: 10127

Re: GPAW with TSASE

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.
by glenjenness
Fri Apr 03, 2015 3:44 pm
Forum: tsase
Topic: GPAW with TSASE
Replies: 3
Views: 10127

GPAW with TSASE

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 -443.90031...