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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warfare.
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