Hello Dear QE users I want to simulate chemical adsorption and reaction of gas molecules using QE. My question is this : can I relax all possible configurations of gas on material and then choose the most stable adsorbed configuration from Relaxation as the "final state" for NEB calculations? or it is incorrect for choosing the final state of reaction? I would be thankful if any one can help me about this.
Thanks in advance
_______________________________________________ users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
