[Ifeffit] O K-edge energy shift in feff8

[Otal Eugenio]

Dear all,
I am simulating O K-edge from LiNi0.5Mn1.5O4 with partial fluoride
substitution.
I am starting from a DFT simulated cif file with 30 different oxygen atoms,
so I am simulating each Oxygen for a later average and comparing them with
experimental results.
I am using these flags:

 *  O K edge energy = ##.## eV
EDGE    K
S02     1.0
 *         pot    xsph  fms   paths genfmt ff2chi
 CONTROL   1      1     1     1     1      1
 PRINT     1      0     0     0     0      0

 *         ixc  [ Vr  Vi ]
 EXCHANGE  0

 *         r_scf  [ l_scf   n_scf   ca ]
 SCF       6.50

 *         kmax   [ delta_k  delta_e ]
 XANES     4.0       0.05     0.3

 *         r_fms     l_fms
 FMS        6.50  0

 *         emin  emax   eimag
 LDOS      -30   20     0.1

 RPATH     0.1
 *EXAFS     20

POTENTIALS
*    IPOT  Z   Tag
      0     8   O
      1     8   O
      2    25   Mn
      3    28   Ni
      4     3   Li
      5     9   F

ATOMS
*    x         y         z       ipot  tag   distance  site_info
    0.00000   0.00000   0.00000    0   O     0.00000  * O_25
(...)

I just finished some simulations and I found the energy limits are shifted
in xmu.dat for the different oxygen sites, just in absolute (omega) and
relative (e) energy.
As I want to see the relative intensities in the pre-edge, I am
worried about normalizing the energy before averaging all the spectra.
Is this ok? Is there a way to normalize the energies or am I making any
mistakes? I m attaching a plot of three spectra.
Best regards.

(^ㅇᆽㅇ^)(=˃ᆺ˂=)(=🝦 ༝ 🝦=)

Eugenio H. OTAL
Assistant Professor
Dept. of Materials Chemistry
Shinshu University
4-17-1 Wakasato, Nagano 380-8553, JAPAN
eugenio_otal at shinshu-u.ac.jp
https://sites.google.com/view/zettsu-laboratory/news-updates

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