[Ifeffit] Ifeffit Digest, Vol 86, Issue 9
hmx at helmholtz-berlin.de
hmx at helmholtz-berlin.de
Sat Apr 17 00:59:50 CDT 2010
Dear Dave,
Thank you so much for your reply.
I hope someone in the mailing list knows the solution to this problem.
I am looking forward for further suggestions from mailing list.
Thank you very much.
Best regards,
Jatin
> Send Ifeffit mailing list submissions to
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> When replying, please edit your Subject line so it is more specific
> than "Re: Contents of Ifeffit digest..."
>
>
> Today's Topics:
>
> 1. EXAFS related querry (Jatinkumar Rana)
> 2. Re: Data file for Arrojadite with screenshots (Barton, David (DG))
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Thu, 15 Apr 2010 15:02:08 +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: <4BC70E50.4090208 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: 2
> Date: Fri, 16 Apr 2010 10:18:11 -0400
> From: "Barton, David (DG)" <DGBarton at dow.com>
> To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Data file for Arrojadite with screenshots
> Message-ID:
> <517848624ACEC544A60E405637427377066D0CA0 at USMDLMDOWX025.dow.com>
> Content-Type: text/plain; charset="us-ascii"
>
> Jatin,
>
> This is an issue with the challenge of dealing with occupancy factors of
> less than one in ATOMS. When you plot this crystal structure in a
> visualization program you quickly notice there are overlapping atoms
> with different identities. Of course this is why they put in occupancy
> factors into the crystal structure file. For example, if you look at
> the last two lines or your crystal file:
> O 0.13830 0.00130 0.23150 O27 0.500
> F 0.13830 0.00130 0.23150 F 0.500
>
> you will notice that the O and F have exactly the same coordinates and
> 50% occupancy. The big question is how to deal with this complexity
> and build an appropriate model. There have been several discussions in
> the past on this mailing list that you should read. I am definitely not
> an expert in this type of analysis so I can provide no additional help,
> but some others may chime in.
>
> Dave Barton
>
>
> ________________________________
>
> From: ifeffit-bounces at millenia.cars.aps.anl.gov
> [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of
> Jatinkumar Rana
> Sent: Friday, April 16, 2010 3:45 AM
> To: ifeffit at millenia.cars.aps.anl.gov
> Subject: [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 at millenia.cars.aps.anl.gov
> wrote:
>
> Send Ifeffit mailing list submissions to
> ifeffit at millenia.cars.aps.anl.gov
>
> To subscribe or unsubscribe via the World Wide Web,
> visit
>
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> or, via email, send a message with subject or body
> 'help' to
> ifeffit-request at millenia.cars.aps.anl.gov
>
> You can reach the person managing the list at
> ifeffit-owner at millenia.cars.aps.anl.gov
>
> When replying, please edit your Subject line so it is
> more specific
> than "Re: Contents of Ifeffit digest..."
>
>
> 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>
> <mailto: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>
> <mailto: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>
> <mailto: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> <mailto: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>
> <mailto: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>
> <mailto: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>
> <mailto:bravel at bnl.gov>
> To: XAFS Analysis using Ifeffit
> <ifeffit at millenia.cars.aps.anl.gov>
> <mailto:ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] EXAFS related querry
> Message-ID: <201004151001.09115.bravel at bnl.gov>
> <mailto: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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