1. Can VASP compute the XAS core-level spectrum on a spin polarized system?
2. I have a deep core hole with ionization energy closed to 7000 eV. How to print the absorption spectrum in a defined energy range instead of starting from 0 eV?
XAS with HSE
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huiyao_kuang
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XAS with HSE
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alexey.tal
- Global Moderator
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Re: XAS with HSE
Dear huiyao_kuang,
1. Can VASP compute the XAS core-level spectrum on a spin polarized system?
XAS can be calculated in VASP for spin-polarized systems with both SCH and BSE methods.
2. I have a deep core hole with ionization energy closed to 7000 eV. How to print the absorption spectrum in a defined energy range instead of starting from 0 eV?
Currently, the BSE XAS code calculates the dielectric function from starting from 0 eV. However, CLE tag can used to shift the core-level energy to avoid calculating the spectrum in the full energy range.
Best,
Alexey