How to confirm the XPS simulation in AIIDA-QE tutorial?

New to AiiDA
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Glad to hear that you reproduced the the core-level shift.

  1. yes, you need to specify both pseudopotentials in Advanced and XPS. They should be consistent. In the future, we plan to implement a feature that raises an error if the pseudopotentials are inconsistent.
  2. since you have a 2d surface, so you have to use the crystal option. But this may give the wrong result for the adsorbates. I would suggest you try the crystal for a simple test system. At the same time, you can run another calculation manually: full core-hole for an extended system (without assume_isolated). And compare both with the experimental result. I will also do some test calculations when I have time and improve the app by adding more options.
  3. for the absolute binding energy, there are two corrections: 1) core energy correction (a constant value for each core-hole pseudo), 2) offset-correction energy (fitting from experimental value), you can check the WorkChain and find details. Please refer to this paper for the offset-correction energy. The data used in the app is in this repo
  4. to limit the number of running job, please refer to this post

We would greatly appreciate your feedback, especially on the second point, as it will help us refine the app to support more use cases effectively.