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by jhawkins
Tue Mar 04, 2008 4:24 pm
Forum: VTSTTools
Topic: Dimer method - convergence criteria
Replies: 1
Views: 7289

Dimer method - convergence criteria

I am currently investigating Cu on TiN and am interested in determining the transition states associated with diffusion on the surface. I have identified the relevant stable adsorption sites, and after unsuccessful attempts of using the NEB method (it is likely that the transition states are not ...