[Ifeffit] orbital configuration (FEFF8)
Dream Dream
dream_xafs at yahoo.com
Wed Jul 1 19:38:21 CDT 2009
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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