[Ifeffit] Re: Ifeffit Digest, Vol 20, Issue 22

[Michel Jaouen]

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>Today's Topics:
>
>    1. RE: Artimis (Matt Newville)
>    2. RE: Artimis (Scott Calvin)
>
>
>----------------------------------------------------------------------
>
>Message: 1
>Date: Sat, 23 Oct 2004 13:46:12 -0500 (CDT)
>From: Matt Newville <newville at cars.uchicago.edu>
>Subject: RE: [Ifeffit] Artimis
>To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>Message-ID: <Pine.LNX.4.44.0410222107350.19561-100000 at corvette>
>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
>
>
>
>
>
>------------------------------
>
>Message: 2
>Date: Sun, 24 Oct 2004 11:23:03 -0400
>From: Scott Calvin <SCalvin at slc.edu>
>Subject: RE: [Ifeffit] Artimis
>To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
>Cc: SCalvin at slc.edu
>Message-ID: <a06010203bda178b3a7b7@[130.132.241.87]>
>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
>***************************************


-- 
__________________________________________

  Michel Jaouen
  Universite de Poitiers - UFR Sciences - SP2MI
  LMP UMR 6630-CNRS
  Boulevard Pierre et Marie Curie - Teleport 2
  BP 30179
  86962 Futuroscope - Chasseneuil Cedex
   France
  Tel : (33) 5 49 49 67 37
  Fax : (33) 5 49 49 66 92
  e-mail : Michel.Jaouen at univ-poitiers.fr
__________________________________________