June 2016 - Ifeffit - millenia.cars.aps.anl.gov

Re: [Ifeffit] Artemis file opening
by Dien.Li＠srs.gov 06 Jun '16

06 Jun '16

Hi, Bob and Bruce With upgrading the Demeter 9;24, I am able to open files from 9.21. Thanks you all. Dien Li, Ph.D. Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520 From: ifeffit-request(a)millenia.cars.aps.anl.gov To: ifeffit(a)millenia.cars.aps.anl.gov Date: 06/06/2016 03:01 PM Subject: Ifeffit Digest, Vol 160, Issue 8 Sent by: "Ifeffit" <ifeffit-bounces(a)millenia.cars.aps.anl.gov> Send Ifeffit mailing list submissions to ifeffit(a)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(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)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: Ifeffit Digest, Vol 160, Issue 7 (Dien.Li(a)srs.gov) 2. Re: Ifeffit Digest, Vol 160, Issue 7 (Farquhar, Erik) ---------------------------------------------------------------------- Message: 1 Date: Mon, 6 Jun 2016 13:50:42 -0400 From: Dien.Li(a)srs.gov To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Re: [Ifeffit] Ifeffit Digest, Vol 160, Issue 7 Message-ID: <OF0754ACB2.B29F1774-ON85257FCA.00619402-85257FCA.006206D8(a)srs.gov> Content-Type: text/plain; charset="us-ascii" Hi, Bob and Bruce Thank for your quick response. No, I have not upgrade to 9.24 yet, because if one version Artemis is not able to open another version files, I am worried about that I can not open my all other current files, maybe the newer version is able to open the older version files. By the way, when I clicked the Artemis fitting file from my collaborator, after I saw Artemis picture logo, and several Artemis window flashed, and then gone, so that I failed to open. Thanks for any instruction. Dien Li, Ph.D. Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520 From: ifeffit-request(a)millenia.cars.aps.anl.gov To: ifeffit(a)millenia.cars.aps.anl.gov Date: 06/06/2016 01:06 PM Subject: Ifeffit Digest, Vol 160, Issue 7 Sent by: "Ifeffit" <ifeffit-bounces(a)millenia.cars.aps.anl.gov> Send Ifeffit mailing list submissions to ifeffit(a)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(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)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. Questions (Dien.Li(a)srs.gov) 2. Re: Questions (Robert Gordon) 3. Re: Questions (Bruce Ravel) ---------------------------------------------------------------------- Message: 1 Date: Mon, 6 Jun 2016 11:50:05 -0400 From: Dien.Li(a)srs.gov To: ifeffit(a)millenia.cars.aps.anl.gov Subject: [Ifeffit] Questions Message-ID: <OF4DB5BE28.5E4C9E2D-ON85257FCA.0056CE0F-85257FCA.0056FBB2(a)srs.gov> Content-Type: text/plain; charset="us-ascii" Hi, All I am using Demeter Artemis version 9.18, however, I could not open the Artemis file that was generated from Artemis Version 9.21 from my collaborator, anyone can instruct or help? Thanks. Dien Li, Ph.D. Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520

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Re: [Ifeffit] Ifeffit Digest, Vol 160, Issue 7
by Dien.Li＠srs.gov 06 Jun '16

06 Jun '16

Hi, Bob and Bruce Thank for your quick response. No, I have not upgrade to 9.24 yet, because if one version Artemis is not able to open another version files, I am worried about that I can not open my all other current files, maybe the newer version is able to open the older version files. By the way, when I clicked the Artemis fitting file from my collaborator, after I saw Artemis picture logo, and several Artemis window flashed, and then gone, so that I failed to open. Thanks for any instruction. Dien Li, Ph.D. Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520 From: ifeffit-request(a)millenia.cars.aps.anl.gov To: ifeffit(a)millenia.cars.aps.anl.gov Date: 06/06/2016 01:06 PM Subject: Ifeffit Digest, Vol 160, Issue 7 Sent by: "Ifeffit" <ifeffit-bounces(a)millenia.cars.aps.anl.gov> Send Ifeffit mailing list submissions to ifeffit(a)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(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)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. Questions (Dien.Li(a)srs.gov) 2. Re: Questions (Robert Gordon) 3. Re: Questions (Bruce Ravel) ---------------------------------------------------------------------- Message: 1 Date: Mon, 6 Jun 2016 11:50:05 -0400 From: Dien.Li(a)srs.gov To: ifeffit(a)millenia.cars.aps.anl.gov Subject: [Ifeffit] Questions Message-ID: <OF4DB5BE28.5E4C9E2D-ON85257FCA.0056CE0F-85257FCA.0056FBB2(a)srs.gov> Content-Type: text/plain; charset="us-ascii" Hi, All I am using Demeter Artemis version 9.18, however, I could not open the Artemis file that was generated from Artemis Version 9.21 from my collaborator, anyone can instruct or help? Thanks. Dien Li, Ph.D. Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520

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Questions
by Dien.Li＠srs.gov 06 Jun '16

06 Jun '16

Hi, All I am using Demeter Artemis version 9.18, however, I could not open the Artemis file that was generated from Artemis Version 9.21 from my collaborator, anyone can instruct or help? Thanks. Dien Li, Ph.D. Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520

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atoms crashes
by Jesús Eduardo Vega Castillo 03 Jun '16

03 Jun '16

Hello everyone, I have manually introduced the crystal structure of La4Fe3O10 into Atoms and generated and .inp file. The structure contains 2 sites of La, 2 sites of Fe and 4 sites of O. When I try to run Atoms from this file it crashes. This is the inp file: ## This Atoms file was generated by Demeter 0.9.24 ## Demeter written by and copyright (c) Bruce Ravel, 2006-2015 title = La4Fe3O10 (LSFC) space = I 4/m m m a = 3.83900 b = 3.83900 c = 27.87050 alpha = 90.00000 beta = 90.00000 gamma = 90.00000 rmax = 5.00000 core = Fe1 # polarization = 0.0 0.0 0.0 shift = 0.00000 0.00000 0.00000 atoms # el. x y z tag La 0.00000 0.00000 0.56860 La1 La 0.00000 0.00000 0.70130 La2 Fe 0.00000 0.00000 0.00000 Fe1 Fe 0.00000 0.00000 0.13840 Fe2 O 0.00000 0.50000 0.13810 O1 O 0.00000 0.00000 0.06980 O2 O 0.00000 0.00000 0.21050 O3 O 0.00000 0.50000 0.00000 O4 Any help would be appreciated. Yours, Jesús

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Re: [Ifeffit] Heavy Scatterer Resonance
by Matt Newville 02 Jun '16

02 Jun '16

Pieter, Please use the ifeffit mailing list for questions about XAFS Analysis. I am CCing this reply to that list. On Thu, Jun 2, 2016 at 2:35 AM, Pieter Tack <Pieter.Tack(a)ugent.be> wrote: > Dear Dr. Newville, > > > During the analyses of some metallic Au EXAFS I noticed the Au-Au single > scatter first shell is characterised by a split peak in the chi(R) > spectrum. I was wondering what caused this, as I would expect a single > scatter path resulting in only one scatter distance and thus one peak in > the chi(R). However, I could not find much on the matter except for a quote > of you stating it is "due to the resonance in the scattering for heavy > scatterers" ( > http://permalink.gmane.org/gmane.science.physics.ifeffit/2352 ) > In short: XAFS chi(R) is *NOT* a pair distribution function, due mostly to the complex electron scattering that alter the amplitude and shift the phase of potoelectron in addition to the simplistic "backscatter from a point source atom". The most obvious effect of this is a ~0.5 Ang shift to lower R from the value you might expect if chi(R) was a pair distribution function. Other effects include broader and asymmetric peaks, and the resonance effect such as you notice for heavy elements (easily noticeable for Z>40 or so, but unmistakable for Z > 60 -- that Z is for the *scattering atom*). At certain energies (or for a narrow range of energies), the photo-electron has very low scattering probability from a heavy element, and the phase jumps dramatically, as if the electron was able to tunnel through or hop over the potential well of the scattering atom. This is usually (and I think properly) called a Ramsauer-Townsend resonance. There are many papers, review articles, and slides from talks available that describe this in more detail. Google "ramsauer townsend effect exafs" for detailed articles. > I don't really understand what this means, which physical process causes > this. Could you perhaps provide me with additional info on this matter or > direct me to some papers that explain this? > > > Thanks in advance! > > Best regards > > Pieter Tack > > > --- > X-Ray Micro-Spectroscopy and Imaging Group > Department of Analytical Chemistry > Ghent University > Krijgslaan 281 S12 > B-9000 Ghent > Belgium > Phone: +32 (0)9 264 4723 > Fax: +32 (0)9 264 49 60 > --Matt

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Regarding time resolved XAS
by mazhar iqbal 01 Jun '16

01 Jun '16

hello.. I am sorry if am not posting on right place. I want to ask about the aligning the XAS spectra that is given in Athena. Can we do the alignment of time resolved spectra? As you know that the resolved spectra (IR pump X-ray probe) may have edge shift due to laser pumping. Do you think that the same method of the alignment can be applied here as well. An additional piece of information is that we have a reference fluorescence line always on the screen that well behind the K absorption edge. Hoping to see your response. Best Regards

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