Hi all, I hope this message finds you well.
I am performing binding energy calculations for single 3d transition metal atoms doped on a surface, using Quantum ESPRESSO. While most of the elements show reasonable binding energy values, I am encountering *unexpectedly large negative binding energies* (around *-250 eV*) specifically for *Co* and *Ni*. *Calculation Details:*The *binding energy* is calculated as: Ebinding= E substrate+Metal − Esubstrate − EMetal atom I would greatly appreciate any guidance, suggestions, or shared experiences regarding this issue. Thank you for your time and support. Best Regards,Aswathy Jayaprakash Department of Applied Chemistry CUSAT
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