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?
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