Skip to content

Updating NEB (2nd)!

username-removed-255060 requested to merge patch-2 into master

Now there are three different NEB formulations: "aseneb", the version in ASE at the moment (still default) "improvedtangent", the "real" NEB (which is also the one that is cited) "eb", the elastic band method (Bjørk Hammer showed this at the GPAW meeting in Jyväskylä)

Supplying the attribute “method”, when initializing the neb object, with a string of the desired formulation accesses the different formulations.

If you run neb as before everything should run be the same!

Merge request reports