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@shinshu-u.ac.jp https://sites.google.com/view/zettsu-laboratory/news-updates ¯\_(ツ)_/¯¯\_(ツ)_/¯ Who is John Galt? ¯\_(ツ)_/¯¯\_(ツ)_/¯
