Dear Graeme (and Baderers, of course)
Is there a way, using NEB, to predict the saddle point of a phase transition?
I mean I want to calculate the coordinates and of course the energy of ZB --> RS phase transition in NaCl, if possible. I was thinking about the NEBCELL command. But, first of all, is it my question reasonable?
Best,
Giacomo
NEBCELL
Moderator: moderators
Re: NEBCELL
A student, Dan Sheppard is still working on this implementation. We'll post when this has been properly testing and is ready to go.