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.
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Eugenio H. OTAL
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