Energy barrier between two crystal polymorphs (NEB)

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Energy barrier between two crystal polymorphs (NEB)

Post by jackbaker » Thu Jan 21, 2021 1:12 am

Hi there,

I've been looking at the documentation (and posts on this forum) and have not been able to find a clear answer to the below questions:

Is it possible to perform NEB (or any other method for calculation energy barriers) on a crystal where the initial and final images have different lattice vectors (but the same formula unit)? And if so, can these lattice vectors be optimised along the path?

This should hopefully be a simple answer!


Jack Baker