[QE-users] About CI-NEB job and how to go on after that

[Reinaldo Pis Diez]

Dear folks,

I'm new to NEB calculations. 

I'm studying an adsorption-bond breaking/bond formation-desorption process. 

From isolated relax jobs (2D lattice kept fixed) using pw.x I've found reasonable 'reactants' and 'products'. Then, I requested a 10-image path that finally converged after a lot a cycles. Initial and final structures were not optimized. 

Despite the fact that I've found two maxima in the path, my main question is what to do with that images? Can I trust them or do I have to optimize them to confirm that they are critical points on the potential surface of the system? 

Also, do I have to do a sort of convergence test by increasing the number of images to confirm that the path does not change?

Finally, any hint about NEB calculations and/or any pointer to a sort of tutorial on how to be successful on such jobs is very welcome. 

Best regards,  

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Reinaldo Pis Diez
PhD in Chemistry
Principal Researcher - CONICET (Argentina)
Full Professor - UNLP (Argentina)
Email: pis_diez.at.quimica.unlp.edu.ar