[Ifeffit] Ifeffit Digest, Vol 82, Issue 3

[Michel Jaouen]

	Hi Eugenio,

>I want to estimate the influence of every shell in XANES simulations like
>Bruce Ravel shown in the publication: "A practical introduction to multiple
>scattering theory"
>I always done simulations until the system is converged, so now I have a
>doubt, should I increse the SCF until convergence and add new shells in FMS
>to repeat this kind of results?

Just run feff with CONTROL 0 0 1 1 1 1 (you 
didn't need to recalculate the pot and phase 
modules) and change the FMS rfms.

Best regards,

Michel

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Michel Jaouen
Universite de Poitiers - UFR Sciences - SP2MI
Laboratoire de Physique des Matériaux (PhyMat) UMR 6630-CNRS
Boulevard Pierre et Marie Curie - Teleport 2
BP 30179
86962 Futuroscope - Chasseneuil Cedex
France
Tel : (33) 5 49 49 67 37
Fax : (33) 5 49 49 66 92
e-mail : Michel.Jaouen at univ-poitiers.fr
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