I've been running a few NEB calculations to try and find the MEP and I often get the message
@neb NEB calculation converged
@neb However NEB Gmax not converged...Try increasing the number of beads.
I then use the python script available in the following link to take the path and add interpolated frames, and then resubmitted the calculation (doubling the number of beads)
http://verahill.blogspot.com.au/2014/06/580-python-script-interpolate-between.html
So far I've not been able to achieve convergence even when using hundreds of beads within a very small region of the pathway (located around the TS)
I'm wondering what else I can try to achieve it.
|