[QE-users] Abnormal binding enrgy value

[ASWATHY JAYAPRAKASH]

Dear Quantum ESPRESSO Community,

I am using Quantum ESPRESSO version 7.3.1 and am encountering an issue
while performing calculations for a series of metals in my single-atom
catalyst (SAC) system.

While calculating the binding energies of various metals as single atoms,
particularly the 3d series from Sc to Zn and some noble metals, I obtained
unusually large negative binding energy values (more than -2000 eV) for
only two metals, whereas all the others show values below -5 eV.

In addition, the calculation for the Mn-anchored SAC system is not
converging. I would like to understand the possible reason for these issues.

I would be grateful for any suggestions or guidance regarding this issue.

Thank you.

-- 
With Regards,
Aswathy Jayaprakash
Research Scholar
CUSAT.
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