Hi everybody,
I hope you are all well. It's my first experience with QE and DFT and I got a very basic question. Your help would be highly appreciate.
I am going to calculate the binding energy of a tetragonal material on the cubic catalyst. How should I proceed with that? Is that fine to calculate the relax energy of the binded materials and substract the relax energy of separated materials? Besides, how can I define the crystal structure, atom position and ... of the binded material?
Regards,
Omid Kazemi, PhD
o.kaze...@web.de
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