[gpaw-users] Correct settings for core hole calculations?

[Toma Susi]

Dear gpaw-users,

I am doing core hole calculations to look at the core binding energies of doped graphene. In the GPAW Wiki for XAS [1], it is mentioned that the excited state should be spin polarized, and thus one needs to set the magnetic moment on the core hole atom to 1, and fix the total magnetic moment.

-Does this apply to any calculations with a core hole (specifically I'm currently looking at the simple core level binding energies for simulating XPS), or just for XAS? Is there a physical picture why this is necessary, or is it just a computational detail? 

-Furthermore, is there anything beyond the setup of the core hole that one should take into account when calculating 2p core levels for more massive elements (as compared to calculating the 1s levels)?

-Finally, is there a way to simulate core level electron energy loss spectra (EELS) with GPAW? The get_EELS_spectrum( ) function mentioned in the linear dielectric response tutorial [2] applies only to lower energy excitations, right?

Many thanks once again for any tips,
Toma

[1] https://wiki.fysik.dtu.dk/gpaw/tutorials/xas/xas.html?highlight=fixmagmom
[2] https://wiki.fysik.dtu.dk/gpaw/tutorials/dielectric_response/dielectric_response.html?highlight=eels#gpaw.response.df.DF.get_EELS_spectrum

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