[CP2K-user] [CP2K:22248] DFT+U in CP2K 2024.3

[Sachin Ramesh]

Hello everyone, 

As part of an ongoing study, I am investigating how the electronic energy 
levels of the MgO(001) surface change when different Hubbard U corrections 
are applied to Mg and O orbitals (both occupied and unoccupied states).

In CP2K (2024.3), when a U_eff value of 1.5 eV is applied to the Mg-3s and 
Mg-2s orbitals, the calculated:

* HOMO (VBM) value, and
* HOMO–LUMO (band-gap) value

turn out to be identical.

However, performing similar calculations in Quantum ESPRESSO gives 
different values for the VBM and the band gap. I would like to understand 
whether this behavior arises from:
1. differences in the DFT+U implementations/projector definitions between 
CP2K and Quantum ESPRESSO, or
2. a possible issue in my CP2K setup or interpretation of the results.

I have attached the corresponding CP2K input and output files.

Any insights would be greatly appreciated.

Sachin 

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