[Pw_forum] how to study adsorption geometry vs. energy? NEB?

[Christoph Wolf(신소재공학과)]

Dear all!

I am currently trying to study the absorption geometry of a molecule (chlorobenzene, pyridine) on metal surfaces (nothing new here…) using QE. I wonder if anyone could point me toward a worked example of some sorts how this can be done using either cp.x or neb.x. I am particularly curious how to freeze the metal and move only the molecule when running neb.x. Is that possible?

Any comment to help me getting started is very much appreciated!

Best regards,
Chris


Christoph Wolf
Materials Science and Engineering; Postech University, Korea

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