I am trying to simulate a system with a core-hole using DFT. I am using ATOMPAW to create a pseudopotential that has core levels in the valence. The next step (as per the instructions) is to create "a core-hole self-consistently by removing the lowest state during the electronic minimization".

Does anyone know whether this is done using for example, the 'occupations' in Quantum Espresso or a similar functionality in another tool?

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