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.
_______________________________________________________________________________ The Quantum ESPRESSO Foundation stands in solidarity with all civilians worldwide who are victims of terrorism, military aggression, and indiscriminate warfare. -------------------------------------------------------------------------------- Quantum ESPRESSO is supported by MaX (www.max-centre.eu) users mailing list [email protected] https://lists.quantum-espresso.org/mailman/listinfo/users
