[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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