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

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