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Today's Topics:

1. RE: Artimis (Matt Newville) 2. RE: Artimis (Scott Calvin)

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Message: 1 Date: Sat, 23 Oct 2004 13:46:12 -0500 (CDT) From: Matt Newville Subject: RE: [Ifeffit] Artimis To: XAFS Analysis using Ifeffit Message-ID: Content-Type: TEXT/PLAIN; charset=US-ASCII

...

I did encounter that "No absorbing atom (ipot=0) defined" error sometimes, but I run Artemis only after I have feff calculations done.

I don't understand whether Feff ran to completion or not. Are you saying that you made a successful run of Feff (including real output files) but that Artemis still failed to read this calculation? That seems pretty strange.

...

By the way, I use FEFF8.

For Feff8, I believe you need to be much more careful about line endings. It's not able to use Windows line-endings on unixes, for example.

But also: why would you use Feff8 for EXAFS analysis, as with artemis?? Feff8 is a XANES code. As far as I know, it does not give any improvements for EXAFS.

--Matt

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Message: 2 Date: Sun, 24 Oct 2004 11:23:03 -0400 From: Scott Calvin Subject: RE: [Ifeffit] Artimis To: XAFS Analysis using Ifeffit Cc: SCalvin@slc.edu Message-ID: Content-Type: text/plain; charset="us-ascii" ; format="flowed"

...

But also: why would you use Feff8 for EXAFS analysis, as with artemis?? Feff8 is a XANES code. As far as I know, it does not give any improvements for EXAFS.

FEFF8 does give at least one improvement for EXAFS, which I've used on occasion: the self-consistent field calculation can be used to give an improved estimate of E0 prior to fitting.

--Scott Calvin Sarah Lawrence College

I agree with Scott: SCF calculation gives more reliable estimate of E0 because the Fermi level is more accurate. It makes that, when several atomic species are involved, you only need in principle one E0 for fitting (I have verified this point, at least for the case I'm presently working on).

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End of Ifeffit Digest, Vol 20, Issue 22 ***************************************

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