Re: [Ifeffit] Novice FEFF user question

Hi Melissa, You will need to set the FMS radius, which is blank at this point as seen in your screenshot. You should also set the SCF radius which is also blank. I would start with FMS 7.0 and SCF 5.0 and you can make them larger to check convergence. Another thing that is a bit strange in your calculation are the options after the XANES card. I would start by leaving these blank, so that the default energy grid is used. Josh Kas Message: 2

Date: Fri, 21 Dec 2012 16:56:05 -0500 From: Melissa Menard To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] Novice FEFF user question Message-ID: Content-Type: text/plain; charset="iso-8859-1"

I am new to FEFF and I have a small problem. I'm trying to produce a XANES spectra of Cu (from the examples). I cannot seem to obtain the pre-edge region in my result. I have attached a screen shot. Could you tell me how to calculate the area before E0, i.e. from -50 to 50 eV.

Thanks Sincerely

-- M Menard, Ph.D.