[QE-users] NEB.X : Chemical adsorption
saharmohammadi683 at gmail.com
Wed May 23 23:58:00 CEST 2018
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
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