NEBCELL
Posted: Sat Mar 06, 2010 10:05 am
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
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