implementation solid-state NEB method in CP2K
lingsa... at gmail.com
Tue Apr 21 00:55:15 CEST 2015
We are interested in solid state phase tranformations which involve both
atomic and unit-cell degrees of freedom. There was a new NEB method, i.e.
generalised solid-state NEB method (G-SSNEB), which was developed for that
purpose several years ago. I would like to check whether you can implement
this method into CP2K. I believe all relevant equations are included in the
A generalized solid-state nudged elastic band method
-------------- next part --------------
An HTML attachment was scrubbed...
More information about the CP2K-user