[Ifeffit] SCF and FMS radius

[joshua jason kas]

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 at millenia.cars.aps.anl.gov wrote:

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>   1. SCF and FMS radius (Bruce Ravel, Feng Wang & Josh Kas)
>      (Eugenio Otal)
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> ----------------------------------------------------------------------
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> Message: 1
> Date: Mon, 12 Jan 2009 23:40:07 -0200
> From: "Eugenio Otal" <eugenioh at gmail.com>
> Subject: [Ifeffit] SCF and FMS radius (Bruce Ravel, Feng Wang & Josh
> 	Kas)
> To: ifeffit at millenia.cars.aps.anl.gov
> Message-ID:
> 	<da22ad30901121740x764c0babjf20f055285a4d9b2 at mail.gmail.com>
> 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
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