[CP2K:4077] L-edge (2p-3d transition) XAS and XES spectroscopy

hut... at pci.uzh.ch hut... at pci.uzh.ch
Wed Oct 10 07:18:58 UTC 2012


the spin orbit splitting is not implemented. 



Juerg Hutter                         Phone : ++41 44 635 4491
Physical Chemistry Institute   FAX   : ++41 44 635 6838
University of Zurich               E-mail:  hut... at pci.uzh.ch
Winterthurerstrasse 190
CH-8057 Zurich, Switzerland

-----cp... at googlegroups.com wrote: -----
To: cp... at googlegroups.com
From: Wang Wang 
Sent by: cp... at googlegroups.com
Date: 10/07/2012 09:02AM
Subject: [CP2K:4077] L-edge (2p-3d transition) XAS and XES spectroscopy

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,


Tokyo Institute of Technology, Tokyo, Japan  
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