Dear exciting team,
I am interested in ab initio calculations of the L3,2 edges of the early 3d TMs with the BSE. In particular, my experimental focus is on metallic magnetic compounds, so I need a spin resolved treatment for x-ray magnetic circular and linear dichroism.
Currently, BSE is possible for core XAS of insulating systems, as far as I know. A calculation of Ti L edges in TiO2 including spin-orbit coupling produces warnings in INFOXS.OUT about a possibly incomplete formalism. During task 430 the code stops without any comments. I guess, it does not like SOC. Without spin, I do not have the SO-split 2p states, but I get a BSE spectrum.
Now, my question is whether the next release of exciting will include any of those features. As far as I know, all of that is very recent, ongoing work.