[Ifeffit] Data file for Arrojadite with screenshots

Fri Apr 16 02:45:18 CDT 2010

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 at 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)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Wed, 14 Apr 2010 22:07:06 +0200
> From: "Timna-Josua Kuehn"<timjoku at uni-bonn.de>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: Re: [Ifeffit] Emission spectra of Cobalt (Timna-Josua Kuehn)
> Message-ID:<201004142207.06319.timjoku at 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
>
>
>    
>> Date: Mon, 12 Apr 2010 11:19:17 -0700
>> From: Joshua Kas<joshua.j.kas at gmail.com>
>>
>> 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
>>
>>
>>      
>>> Date: Mon, 12 Apr 2010 12:47:11 +0200
>>> From: "Timna-Josua Kuehn"<timjoku at uni-bonn.de>
>>>
>>> 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
>>>        
>
>
> ------------------------------
>
> Message: 2
> Date: Thu, 15 Apr 2010 15:07:18 +0200
> From: Jatinkumar Rana<jatinkumar.rana at helmholtz-berlin.de>
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [Ifeffit] EXAFS related querry
> Message-ID:<4BC70F86.6020808 at 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
>
>
>
> ------------------------------
>
> Message: 3
> Date: Thu, 15 Apr 2010 10:01:09 -0400
> From: Bruce Ravel<bravel at bnl.gov>
> To: XAFS Analysis using Ifeffit<ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] EXAFS related querry
> Message-ID:<201004151001.09115.bravel at 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
>
>    

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