[Ifeffit] SCF and FMS radius

[Eugenio Otal]

Hello,
I am simulating the XANES spectra of a erbium atom in an interstitial site
of ZnO. I needed a SCF radius of 9.75 (316 atoms) and FMS radius of 11.90
(599 atoms) to obtain no change in the simulated spectra (differences of
0.01% or less)
Now I am trying to simulate Er(OH)3 and it is using SCF 10.90 (622 atoms)
and I still haven found convergence, I will need more even larger radius for
FMS.
Does the XAS phenomena have this distances? Has this distances physical
meaning?
Thanks, euG








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Lic. Eugenio H. Otal
E-mail: eotal at citefa.gov.ar
          eugenioh at gmail.com

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