[Ifeffit] Novice FEFF user question

[Joshua Kas]

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 <mmenard81 at gmail.com>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] Novice FEFF user question
> Message-ID:
>         <CA+Rj7Q9UmQ0O0FH210GSoAp+FfRSjtvWK9BjmFshrmkq=
> 7foBw at mail.gmail.com>
> 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.
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