[QE-users] Abnormal binding enrgy value

[giuseppe.mattioli at mlib.ism.cnr.it]

Dear Aswathy Jayaprakash
How can we answer your question if you don't tell us exactly what you 
have calculated and how?
HTH
Giuseppe

Il 2026-05-08 11:59 ASWATHY JAYAPRAKASH ha scritto:
> 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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