Dear Ying, Actually FEFF does not transform the LDOS into the final XAS spectrum. Although both the LDOS and the XAS are obtained from matrix elements of a one-particle Green's function, they are obtained in FEFF from two different calculations: the XAS is calculated in the presence of a core-hole, and the LDOS is obtained from the ground state without a core-hole.. This is explained in detail, for example, in Ankudinov, et al., Phys Rev. B 58, 7565 (1998) as summarized in their Eq. (1): [image: image.png] As a consequence the LDOS and the XAS are not directly related. Indeed, as pointed out in the above reference: [image: image.png] I hope this answers your question. With best regards, John On Fri, Feb 15, 2019 at 8:48 AM Ying Liu wrote:

Dear all.

I am currently running FEFF9 on XANES calculation. However I could not figure out how FEFF transformed LDOS to the final xmu.dat. What function did LDOS data convoluted with to achieve xmu.dat?

Looking forward to hearing any answer.

Thank you.

Ying

Queen Mary University of London

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