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NEBCELL

Posted: Sat Mar 06, 2010 10:05 am
by giacsport
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

Re: NEBCELL

Posted: Sat Mar 06, 2010 8:16 pm
by graeme
A student, Dan Sheppard is still working on this implementation. We'll post when this has been properly testing and is ready to go.