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

**URL:** <https://aiida.discourse.group/t/how-to-confirm-the-xps-simulation-in-aiida-qe-tutorial/520>\
**Category:** New to AiiDA\
**Tags:** plugin\
**Created:** [January 11, 2025, 10:10am UTC](https://aiida.discourse.group/t/how-to-confirm-the-xps-simulation-in-aiida-qe-tutorial/520 "2025-01-11T10:10:16Z")\
**Posts on this page:** 1\
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**Author:** ![Xing](https://yyz2.discourse-cdn.com/free1/user_avatar/aiida.discourse.group/xing/32/10_2.png) [@Xing](https://aiida.discourse.group/u/Xing)\
**Post date:** [January 12, 2025, 8:06am UTC](https://aiida.discourse.group/t/how-to-confirm-the-xps-simulation-in-aiida-qe-tutorial/520/5 "2025-01-12T08:06:42Z")

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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](https://journals.aps.org/prb/abstract/10.1103/PhysRevB.94.041112) for the offset-correction energy. The data used in the app is in this [repo](https://github.com/superstar54/xps-data/blob/main/pseudo_demo/pseudo_demo_pbe/datas.py)
4. to limit the number of running job, please refer to this [post](https://aiida.discourse.group/t/run-only-one-job-on-local-machine/459)

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.

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