Re: [Ifeffit] SCF and FMS radius

Hi Eugenio, I would call all of the spectra that you sent converged. It is true that they are not the same to all digits of output, but you really don't need things to be that accurate. Theoretical and experimental errors are much larger, especially in the near edge. When converging w.r.t. the SCF and FMS radius, you really only need to be sure that changes in the spectrum due to finite cluster size are small compared to the differences between theory and experiment. You can probably get by with a much smaller cluster even. Cheers, Josh Kas On Mon, 12 Jan 2009, ifeffit-request@millenia.cars.aps.anl.gov wrote:

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Today's Topics:

1. SCF and FMS radius (Bruce Ravel, Feng Wang & Josh Kas) (Eugenio Otal)

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Message: 1 Date: Mon, 12 Jan 2009 23:40:07 -0200 From: "Eugenio Otal" Subject: [Ifeffit] SCF and FMS radius (Bruce Ravel, Feng Wang & Josh Kas) To: ifeffit@millenia.cars.aps.anl.gov Message-ID: Content-Type: text/plain; charset="iso-8859-1"

Hi Bruce, Feng and Josh, I am simulating erbium hydroxide from its crystal structure information, what does really mean well ordered? Of course I can?t answer you that, I hope someday would know the answer, and for the dummies question... I see the changes only close to the edge. I?ll read the paper deeply , and what I see in the abstract, the SCF and FMS should converge faster. I attach 3 packages with 3 results and its .inp files, I hope you can help me. Thanks in advance, euG