[QE-users] Query Regarding Unusually Large Binding Energies for Co/Ni Doping on a substrate

[ASWATHY JAYAPRAKASH]

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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