[Ifeffit] Data file for Arrojadite with screenshots

Dear Bruce, Thank you very much for your reply. I used structural file from ICSD database (http://icsd.ill.eu/icsd/index.php?action=Details&id[]=50276). I have attached the same file with this mail also. The following screenshot shows the core atom (Fe) i selected to get scattering paths. The following screenshot shows the actual problem : The Degeneracy (Deg : N) is 1 or 2 for all the paths which is not true from the structure. Many more thanks in advance. Best regards, Jatin On 15.04.2010 19:00, ifeffit-request@millenia.cars.aps.anl.gov wrote:

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Today's Topics:

1. Re: Emission spectra of Cobalt (Timna-Josua Kuehn) (Timna-Josua Kuehn) 2. EXAFS related querry (Jatinkumar Rana) 3. Re: EXAFS related querry (Bruce Ravel)

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Message: 1 Date: Wed, 14 Apr 2010 22:07:06 +0200 From: "Timna-Josua Kuehn" To: ifeffit@millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] Emission spectra of Cobalt (Timna-Josua Kuehn) Message-ID:<201004142207.06319.timjoku@uni-bonn.de> Content-Type: text/plain; charset="iso-8859-1"

Hi Joshua,

thanks for this explanation of the XES command. I was not aware of it. However, I can not find the data file of the XES simulation yet, although no error is reportet! There is some file called "xsect.dat", where something about "em" is written, but there are no XES spectra in it. Does one have to process this file's data or even some more files?

Regards

Timna-Josua Kuehn

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Date: Mon, 12 Apr 2010 11:19:17 -0700 From: Joshua Kas

Hi Timna, The energy arguments for the XES in FEFF84 are energies of the valence electron relative to vacuum, so emin should be a negative number. Try XES -20 0 0.3 This should capture at least some of the XES. You can play with emin to get the range right. Note that the number of energy points in FEFF84 is fixed, and if you specify a small energy step (the third parameter) you will not achieve the full range that you specify. Cheers, Josh Kas

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Date: Mon, 12 Apr 2010 12:47:11 +0200 From: "Timna-Josua Kuehn"

Dear all,

I am trying to simulate Cobalt Kbeta emission spectra. Actually I just exchanged the XANES card with XES, as is explained and set emin = 7700 eV and emax = 7800 eV with estep = 100 to calculate the whole Co Kbeta line at 7649.43 eV. But I do not find a file that contains the emission data. I am thankful for each helpful advice.

Best regards

Timna

Timna-Josua Kuehn (PhD student) Synchrotron Radiation Group Institute of Physics University of Bonn Germany

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Message: 2 Date: Thu, 15 Apr 2010 15:07:18 +0200 From: Jatinkumar Rana To: ifeffit@millenia.cars.aps.anl.gov Subject: [Ifeffit] EXAFS related querry Message-ID:<4BC70F86.6020808@helmholtz-berlin.de> Content-Type: text/plain; charset=ISO-8859-1; format=flowed

Dear Bruce,

I am trying to fit EXAFS data for Arrojadite (a naturally occuring phosphate mineral) measured on Fe-edge.

When i load crystallogrphic file in to FEFF, i get Degeneracy (N) for all path as 1 or 2. I know from the crystal structure of Arrojadite that it is not true.

Kindly help me in solving this problem.

Best regards, Jatin

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Message: 3 Date: Thu, 15 Apr 2010 10:01:09 -0400 From: Bruce Ravel To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] EXAFS related querry Message-ID:<201004151001.09115.bravel@bnl.gov> Content-Type: Text/Plain; charset="iso-8859-1"

On Thursday 15 April 2010 09:07:18 am Jatinkumar Rana wrote:

...

Dear Bruce,

I am trying to fit EXAFS data for Arrojadite (a naturally occuring phosphate mineral) measured on Fe-edge.

When i load crystallogrphic file in to FEFF, i get Degeneracy (N) for all path as 1 or 2. I know from the crystal structure of Arrojadite that it is not true.

Kindly help me in solving this problem.

Best regards, Jatin

As I say here:

http://cars9.uchicago.edu/ifeffit/BruceRavel/FormLetters/HelpRequest

"Remember that if you do not provide enough information to reproduce the problem on my own computer, there will be little I can do to help you. As I explain on that page, you should send along a project file, a data file, a screenshot -- something that helps to explain your problem."

In this case, you would be much more likely to get a useful response from someone on the mailing list were you to include the crystal data you are working from.

B