L-edge (2p-3d transition) XAS and XES spectroscopy

Wang Wang www... at gmail.com
Sun Oct 7 09:02:29 CEST 2012


Dear users and developers,

In the XAS session of CP2K, STATE TYPE=2p is available, meaning that we can 
simulate the L-edge (2p-3d transition) XAS or XES spectroscopy of 
transition-metal 
elements. I tried this function and however found that for XAS or XES of 
Fe, only one 
peak are obtained, indicating that the spectral splitting between p1/2 
state and p3/2 
state not observed.

I try to find KEY WORD to include this splitting in the manual of CP2K, but 
I could
not find it. Can someone tell me the KEY WORD of CP2K to include it?, or 
this function 
is not implemented in CP2K yet?

Thank you very much for your help in advance!

Best wishes,

Wang

Tokyo Institute of Technology, Tokyo, Japan
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