[Ifeffit] Ifeffit Digest, Vol 71, Issue 8

[joshua jason kas]

Hi Eugenio,
I am not familiar whith the system, but it seems a bit strange 
to me. What edge are you running? Can 
you send some of your calculations and a feff input file? I've seen cases 
where the FMS is still not converged at 1000 atoms, but the SCF radius 
usually converges much faster. 
Cheers,
Josh Kas

>
> 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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> 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - -
>
> Lic. Eugenio H. Otal
> E-mail: eotal at citefa.gov.ar
>          eugenioh at gmail.com
>
> 8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - -
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> End of Ifeffit Digest, Vol 71, Issue 8
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