Hi everyone,I would like to calculate K-edge of oxygen XANES spectrum for CdO film. I attached my feff.inp file to this e-mail. When I check log1.dat file I observe next information: "... Electronic configuration iph il N_el 0 0 1.953 //comment: 0-centr.atom (O) 0 1 5.159 0 2 0.040 0 3 0.000 1 0 0.723 //comment: 1-Cd 1 1 0.711 1 2 10.149 1 3 0.000 2 0 1.921 //comment: 2-O 2 1 4.443 2 2 0.052 2 3 0.000 mu_new= -5.168 Charge transfer: iph charge(iph) 0 -0.152 1 0.417 2 -0.417 Done with module 1: potentials." As is well known, orbital configuration for Cd and O is: 4d10 5s2 and 1s2 2s2 2p4, respectively. I think that obtained results for Cd differ much according to presented orbital configuration (s,p). So, my question is: do there exist some possibilities to change something in my feff.inp file to improve the results? Best regards, Iraida.
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