[Ifeffit] Ifeffit Digest, Vol 92, Issue 1

[Elsa Sileo]

Thanks Shelly,
 
now atoms is running beautifully!!!
 
Elsa
 

--- El sáb, 2/10/10, ifeffit-request at millenia.cars.aps.anl.gov <ifeffit-request at millenia.cars.aps.anl.gov> escribió:


De: ifeffit-request at millenia.cars.aps.anl.gov <ifeffit-request at millenia.cars.aps.anl.gov>
Asunto: Ifeffit Digest, Vol 92, Issue 1
Para: ifeffit at millenia.cars.aps.anl.gov
Fecha: sábado, 2 de octubre, 2010 14:00


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Today's Topics:

   1. Incorrect distances obtaines from Scorodite CIF file (Elsa Sileo)
   2. Re: Incorrect distances obtaines from Scorodite CIF file
      (Shelly Kelly)


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Message: 1
Date: Fri, 1 Oct 2010 17:06:28 +0000 (GMT)
From: Elsa Sileo <e_sileo at yahoo.es>
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] Incorrect distances obtaines from Scorodite CIF
    file
Message-ID: <957578.81901.qm at web27807.mail.ukl.yahoo.com>
Content-Type: text/plain; charset="iso-8859-1"

Dear Shelly, thanks?for your answer to the Eo aligment.
Now I am attaching the the scorodite CIF?file because I get incorrect As-Fe distances when I use it to obtain the feff path.
I hope someone has the answer,
?
Elsa
?


      
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Message: 2
Date: Fri, 1 Oct 2010 15:39:16 -0500
From: Shelly Kelly <dr.sdkelly at gmail.com>
To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Incorrect distances obtaines from Scorodite CIF
    file
Message-ID:
    <AANLkTinissMLx8GE6vM4LrdvK9X=n-qsnMe4u8k+m-vn at mail.gmail.com>
Content-Type: text/plain; charset="iso-8859-1"

Hi Elsa:

If you open the scorodit.cif file you will find that the space group is "P c
a b". When you read the file into Artemis the space group gets scrambled
up.  If you fix the space group on the atoms page, it will work.

Shelly

On Fri, Oct 1, 2010 at 12:06 PM, Elsa Sileo <e_sileo at yahoo.es> wrote:

> Dear Shelly, thanks for your answer to the Eo aligment.
> Now I am attaching the the scorodite CIF file because I get incorrect As-Fe
> distances when I use it to obtain the feff path.
> I hope someone has the answer,
>
> Elsa
>
>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
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End of Ifeffit Digest, Vol 92, Issue 1
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t


      
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