UT theoretical chemistry code forum

Just to update this - after a further 100 steps with a couple more images, the path converges nicely...

Hi,

I have been running this diffusion calculation for over 1000 ionic steps now, and it refuses to converge. To give some history:

1) I guessed a pretty good path with 4 images, and forces were all around 1.
2) I ran with FIRE and after 100 iterations the forces were less than 0.5, and all looked ...