[Ifeffit] how to manage Demeter with a newer FEFF version ?

[fred.mosselmans at diamond.ac.uk]

Dear Janeth,

Feff8.5L (and presumably 8.4)  works in some fashion in Demeter  version 18.2 , in later versions it doesnt.  :  It runs through atoms and gives fits that seems sensible for transuranic elements in the times I and some of my collaborators have used it.

Thus in the short term if you want to use something higher than FEFF6 in your exafs calculations and want to use Demeter that's your option, 

If you need to use FeFF9 and want to use Demeter: I think your best option is to have a go at persuading some of the software guys at your facility to collaborate with Bruce and Matt in adding a FEFF9 option to larch and in turn then Demeter.

Best wishes
Fred


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Message: 1 
Date: Mon, 08 Jun 2015 11:13:33 +0200 
From: "M. Janeth LOZANO RODRIGUEZ" <janeth.lozano-rodriguez at esrf.fr> 
To: ifeffit at millenia.cars.aps.anl.gov 
Subject: [Ifeffit] how to manage Demeter with a newer FEFF version ? 
Message-ID: <55755CBD.6010007 at esrf.fr> 
Content-Type: text/plain; charset=utf-8; format=flowed 

Dear XAFS community, 

I wondering about the availability to use a newer FEFF version in  
Demeter. Since my knowledge only I can run FEFF6. In my case I found  
different discrepancies using FEFF6 and FEFF9 in the determination of  
bond length distances for instance. In terms of review of papers,  
reviewers ask to use a newer version instead FEFF6. These points  
strongly suggest me coming back to the obsolete Athena/Artemis version. 

On this obsolete version, you can download the paths generated by FEFF8,  
FEFF9. This issue is really useful when we have access to FEFF 9, for  
example.  Is there any option to implement this nice feature in Demeter?  
Does anyone have an idea how to do it? 

Kind regards 
Janeth Lozano 



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