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

Space group type in Artemis
by Abhinav Prabhakar 13 Mar '17

13 Mar '17

Hello, I have a question about the working of Artemis as a new user. Artemis does not recognize the space group B11b. When importing a cif file of a crystal with this symmetry, it sends a prompt message that the space group symbol cannot be recognized. As a result, I changed it to P11b and it works. But would this change any crystal information (for eg. Degen, Reff values) significantly? Thank you. Regards, Abhinav Prabhakar (Mr)

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APS/IIT Summer XAFS School
by Carlo Segre 06 Mar '17

06 Mar '17

Greetings: The 2017 APS/IIT SUmmer XAFS School will be held on July 9-13, 2017 in Chicago. This XAFS summer school is a continuation of the week-long summer school offered previously at the Advanced Photon Source; the venue will again be at IIT in Chicago, but will run Sunday-Thursday. Course material will cover fundamental and practical aspects of X-ray Absorption Fine Structure Spectroscopy: basics, sample preparation, experiment, theory, data analysis. One day of hands-on experiments will be carried out by participants at several APS beamlines, followed by a guided data analysis laboratory using Athena/iFEFFIT and other programs. Computers will be available for those participants attending without their own laptops. The target audience is graduate students, postdocs, and experienced scientists who are new to XAFS and want to use it in their own research. Space is available for up to 40 students. Instructors include: Dr. Steve Heald (ANL), Dr. Matt Newville (UChicago), Prof. Bruce Bunker (U. Notre Dame), Prof. Carlo Segre (IIT), Prof. Grant Bunker (IIT), and a number (positive, integer) of other experienced XAFS researchers also will participate. The cost of the course is $500 USD, which covers most but not all meals via an IIT meal card. Students will be responsible for their own housing (available on and off IIT campus) and travel to/from their home institutions. IIT is readily accessible by car, cab, and CTA train from O’Hare and Midway airports. Free time will be available most evenings for participants to visit Chicago attractions such as Grant Park, the Loop, Millennium Park, Lake Michigan; music, architecture, art, theater; Chinatown, White Sox, Field Museum, Shedd Aquarium, Adler Planetarium, and Navy Pier, restaurants, and pubs. Please email bunker(a)iit.edu with subject line “2017 XAFS School” for more information. -- Carlo U. Segre -- Duchossois Leadership Professor of Physics Interim Chair, Department of Chemistry Director, Center for Synchrotron Radiation Research and Instrumentation Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://phys.iit.edu/~segre segre(a)debian.org

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Relatively reduced ionization edge as opposed to oxidized !
by Ganesh Subramanian 01 Mar '17

01 Mar '17

Dear all, I have been running the FEFF to simulate for XANES spectra for the cobalamins (Vitamin B12 cofactors). The issue of interest is between three compounds - Methylcobalamin (Me-Cbl), Cyanocobalamin (CN-Cbl) and Hydroxocobalamin (OH-Cbl). Experimentally, Me-Cbl is supposed to the most reduced (in terms of the energy of onset of the rising absorption edge). OH-Cbl and CN-Cbl are supposed to be oxidized wrt Me-Cbl. (The official oxidation state of Cobalt for all the above three systems is +3). However, the simulations do no reflect this and it consistently seems to predict a reduced absorption edge for both OH-Cbl and CN-Cbl, in comparison to Me-Cbl. I checked the literature to confirm that the molecular coordinates that we are using as input (obtained after structure optimization using DFT - Gaussian09) is consistent with prior literature. I am wondering if there is anything related to FEFF that I miss understanding, to note why this is occurring. I am attaching the input files for the three models (these are all truncated to reduce the computational expense on DFT optimization) and the experimental and FEFF simulated spectra that I had obtained. Any help in understanding this seeming discrepancy is much appreciated. Thanking you, Ganesh

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downloading Demeter
by Bruce Ravel 01 Mar '17

01 Mar '17

To those who have noticed that Demeter has not been available for download in the last day or so: I use Amazon's S3 service to distribute the large installer files. You may have seen the news in the last 12 hours about a massive outage of that service, or you may have noticed that other internet resources that you use are unresponsive. There is nothing I can do to resolve this problem. Eventually Amazon S3 will come back on line and you will again be able to download Demeter. Please be patient and try again later. Regards, B Example news article: https://techcrunch.com/2017/02/28/amazon-aws-s3-outage-is-breaking-things-f… -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS-II Building 743, Room 114 Upton NY, 11973 Homepage: http://bruceravel.github.io/home/ Software: https://github.com/bruceravel Demeter: http://bruceravel.github.io/demeter/

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Limitations of maximum number of points in a data file in Athena
by Harishchandra Singh 01 Mar '17

01 Mar '17

Hi All, I have a query regarding limitation of maximum number of data points (or maximum size) of data file in to be imported in Athena. It would be great to hear form you all. Harish

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*****SPAM*****Acess download Athena sofware
by Joyce Ribeiro de Paula Santos 28 Feb '17

28 Feb '17

Hi folks My name is Joyce and I'm PhD' student in the Universidade de São Paulo, Brazil. Today, I tried to make a download of Athena software in the web site: http://bruceravel.github.io/demeter/ , but I couldn't make it. Could you provide me the link to download the athena software? Or give instructions how to make a download? Thanks -- Joyce Ribeiro de P Santos Graduada em Bacharelado em Ciências Biológicas - UFSCar Mestre em Microbiologia Agrícola - ESALQ/USP Doutoranda em Ciências Química na Agricultura e Ambiente - CENA/USP

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Units for various parameters of ‘feffNNNN.dat’ file
by Samy Ould-Chikh 28 Feb '17

28 Feb '17

Dear Ifeffit mailing list, I have a question which concern units and I can’t find the answer in the Feff manual. In a FeffNNN.dat output file, what are the unit of the numbers (if any) corresponding to φc, |Feff|, φeff, the reduction factor, λ, Re(p) Thanks for the help. Best Regards, Samy Ould-Chikh KAUST Catalysis Center Bldg.3,Level 4, #4231 4700 King Abdullah University of Science & Technology Thuwal 23955-6900 Kingdom of Saudi Arabia Tel: +966 12 8084486 E-mail: samy.ouldchikh(a)kaust.edu.sa<mailto:eman.ahmedbahjri@kaust.edu.sa> Website: http://kcc.kaust.edu.sa/Pages/Home.aspx From: Ifeffit [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Ritimukta Sarangi Sent: Thursday, February 23, 2017 11:17 PM To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Subject: [Ifeffit] SSRL EXAFS Summer School 2017 Hello everyone, Responding to popular demand, the SSRL summer school will be held during the last week of June in 2017. More information will be available on the SSRL website soon and I will send a link to the school webpage to this list (when its available). Stay tuned! Best, -Riti Sarangi SSRL ________________________________ This message and its contents including attachments are intended solely for the original recipient. If you are not the intended recipient or have received this message in error, please notify me immediately and delete this message from your computer system. Any unauthorized use or distribution is prohibited. Please consider the environment before printing this email.

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Calculation of metal concentration (and hence density) from Edge Jump
by pushkar shejwalkar 27 Feb '17

27 Feb '17

Dear All, First of all, is it possible to calculate the concentration of metal (loading, therefore) from just the edge jump? Is there a simpler equation like knowing the Flux values or some basic instrumental information we can calculate the concentration term using Io and It values of beamline (the simplest form of Beer-lambert law)? if so what formula should we use. I searched in the mailing list archive and have found one such archive but it discusses how to use calculation to find out how much sample would be needed to get the edge jump. I am rather interested in the reverse way. I have an experimental edge jump and want to calculate (if possible with as much accuracy as possible) the concentration of metal. I know with only edge jump it will be difficult and XRF will be a better and more reliable way. But for better understanding and cross checking between different samples, I wish to do such calculations. Can anyone guide me to the right direction and equations to do such calculations? Thank you all in advance Warmest regards Pushkar -- Best Regards, Pushkar Shejwalkar. Post-doctoral -Researcher, Tokyo Engineering University, Tokyo-to Japan

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SSRL EXAFS Summer School 2017
by Ritimukta Sarangi 23 Feb '17

23 Feb '17

Hello everyone, Responding to popular demand, the SSRL summer school will be held during the last week of June in 2017. More information will be available on the SSRL website soon and I will send a link to the school webpage to this list (when its available). Stay tuned! Best, -Riti Sarangi SSRL

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EXAFS and XANES Summer School at SSRL
by Ritimukta Sarangi 23 Feb '17

23 Feb '17

Hello folks, I have received several queries over the last 6 months about hosting an EXAFS Summer School in 2017 at SSRL. Typically we host it every other year, so we would have offered the School in 2018. However, if there is very high interest, we would certainly consider hosting a school in 2017. Please reply to me directly at ritis(a)slac.stanford.edu if you or your group will benefit from a school in 2017. Please note that we if go ahead with it, the school will be in the June-July 2017 timeframe. Best wishes, -Riti Sarangi SSRL

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Bond length and Coordination number problems from EXAFS
by Fuxiang Zhang 21 Feb '17

21 Feb '17

Dear All, I met a problem in fitting my sample. The sample is a very simple crystalline Ni (fcc) with minor Pd. I measured both the K-edge of Ni and Pd and fit with a 55 randomly distributed cluster model (from calculations). The model suggested that there are 1 Pd in the first and second-shell, 6-Pd in the 3rd-shell and 2-Pd in the 4th shell. I have attached the FPJ file here, can anyone help me to have a look. 1. In fitting the K-edge of Pd, most paths are single scattering, but I always get a shorter Pd-Pd length than Pd-Ni, even I tried to include all the paths. Not sure if I made any mistakes in the path parameters settings. 2. If including the minor contribution paths, I use the same parameters for the path: @Ni1.1 Ni1.1@ (acute triangle) and the path: @N1.1 Ni1.1@ (obtuse triangle), as well as single scattering path @Ni1.1@. I know there's a problem (though no much effect on the results), but don't know how to set the first two paths' parameters 3. If the result is correct, which may suggest there is no Pd in the 1st-shell, but how to fit the coordination number of Pd is a problem. Since Pd is only 1/12 in the first shell, while the uncertainty of CN from EXAFS fitting is pretty large. Does it make a sense to refine the CN? FPJ file is attached Thank you very much Fuxiang Zhang

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Re: [Ifeffit] Ifeffit Digest, Vol 168, Issue 3
by Mikhail Solovyev 13 Feb '17

13 Feb '17

It seems that one of the multiplication signs got cut off during copy/pasting, so the equation was incomplete, and that was the issue with "function_2" message. Found out a day later when looking over the equations. Sorry to have brought it up prematurely. Regards Mikhail Solovyev On Mon, Feb 6, 2017 at 1:00 PM, <ifeffit-request(a)millenia.cars.aps.anl.gov> wrote: > 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. Trigonometric Function in GDS (Mikhail Solovyev) > 2. Re: Trigonometric Function in GDS (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 6 Feb 2017 10:36:07 -0500 > From: Mikhail Solovyev <sarsol89(a)gmail.com> > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] Trigonometric Function in GDS > Message-ID: > <CABVdVPyLurVSnT=Yevbfya=_6t+gt2uoJT9QCYVh7zxzT3F_Dw@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello to all. > > I am encountering an issue when trying to input a trigonometric function in > my GDS window. When trying to fit the data, i get what appears to be an > error > > GDS: 'FeN0' > function_2 > > And it applies to every GDS that has the trig function in it. > What exactly does the function_2 mean? > > Thank you. >

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Fitting sorption EXAFS data in Artemis
by Gemma Woodward [ee11glw] 08 Feb '17

08 Feb '17

Hi all I have EXAFS data for Co sorbed to kaolinite and want to fit this using artemis. I have a kaolinite cif file but am unsure where to go from here to include the Co so I get Co-Al/Si pathways. In the atoms window do I add a Co into the table at the bottom and make it the core atom? Thanks Gemma Woodward PhD Student Cohen Geochemistry Earth Surface Science Institute School of Earth and Environment University of Leeds Leeds LS2 9JT Telephone: +44 (0)113 34 33647 Twitter: @glw_93 Website: http://www.see.leeds.ac.uk/people/g.woodward

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When opening Artemis "Restore from an autosave file" appears and application is frozen
by Stephanie Moffitt 07 Feb '17

07 Feb '17

Hi All, I recently upgraded my Mac to run 10.12 Sierra. I followed the github instructions for installing the updated version of Demeter (including installing Macports). Athena will open for me but Artemis does not. When I type artemis into the terminal window all the windows for artemis appear but a window which says "Restore from autosave file" appears with the choices "cancel" or "OK". However at this point the application is frozen. I have tried looking for an artemis.autosave file on my computer or even an "anything".autosave file but I can not find anything. The closest thing was AutoSave.pm but when I deleted that artemis refused to open at all so I had to reinstall Demeter. I have also attempted to change the artemis.demeter_conf file so that the autosave portion says "false" instead of "true" however, the file said I did not have permission to change the file. Any help would be much appreciated. Many thanks, Stephanie -- .

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Trigonometric Function in GDS
by Mikhail Solovyev 06 Feb '17

06 Feb '17

Hello to all. I am encountering an issue when trying to input a trigonometric function in my GDS window. When trying to fit the data, i get what appears to be an error GDS: 'FeN0' function_2 And it applies to every GDS that has the trig function in it. What exactly does the function_2 mean? Thank you.

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Some basic questions
by pushkar shejwalkar 01 Feb '17

01 Feb '17

Dear All, I have some basic questions that are more related to the practical handling of the samples rather than the concept. 1) Recently we had to prepare for the Cu and Pd samples and I had carried out the calculations of how much material will be needed for such measurement to get relatively good uT and deltauT values. For such purpose, I used the program developed by SPring-8 (on their website) dedicated for BL-14 beamline. In this program we can put in the cell diameter and what kind of BN thickness is needed. Since my samples are metal immobilized heterogeneous organic materials, it has a lot of background in terms of C,H,Si,N etc. Thus, I use material directly and I do not use BN at all. So my BN thickness is 0. How do I change this mass of material needed into the thickness of cell? What I do, is I use density of material and for the cylinder of pellet I calculate the thickness. My question is, WHAT GETS THE PRIORITY, THICKNESS OR MASS of material that goes in? Becuase thickness of pellet governs the XAFS equation, whereas mass governs the absorption peak (height and high uT). It is difficult to comprehend everything written on website, Since the website is in Japanese and I am not. Also it is kinda difficult to communicate with the authorities directly in free English, I am asking this question here. 2) Secondly, In the mixed metal case of type AB, If I focus the energy for A, how will the B have effect on the scattering of A. A=Cu and B=Pd. I will be measuring Pd in later days. Would it be possible to consider Pd (in this case) as a neighboring atom and purely treat it like I would otherwise e.g. N or O like that? Since this is my first time with mixed metal situation, any reference publications or material to read would be very helpful. 3) In another case of mine, I have Pd and Pd2+ mixture in my sample. Would it be possible to estimate the exact concentration of each of them? Using two analytically pure Pd and Pd2+ salts to make calibration curve would it be possible to get the exact concentration? What will be the independent variable on the graph? . Thank you for your kind help and information, in advance Best Pushkar -- Best Regards, Pushkar Shejwalkar. Post-doctoral -Researcher, Tokyo Engineering University, Tokyo-to Japan

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GNU plot crashes
by mfehse 31 Jan '17

31 Jan '17

Hi everyone while working in athena project gnu plot sometimes crashes and gives the following error: Gdk:ERROR:/build/gtk+2.0-KsZKkB/gtk+2.0-2.24.30/gdk/gdkregion-generic.c:337:miSetExtents: assertion failed: (pExtents->y1 < pExtents->y2) Aborted (core dumped) Its a bit strange because I have not observed this error when working with other athena projects before and it also does not happen every time I want to plot something, only sometimes. It seems quite random to me. I have attached the athena project file so you can try yourself many thanks marcus

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XEAFS fitting problems
by Fuxiang Zhang 31 Jan '17

31 Jan '17

Dear all, I am new for XAS analysis and now working on solid solution alloys with EXAFS measurements. Here are some general questions about EXAFS fitting that may need your help. 1. In NiCoCr alloys, I always get obvious smaller ss for the pairs of Ni-Cr or Co-Cr than Ni-Co (0.002 vs 0.008-0.011), when measuring the K-edge of Ni and Co, does it suggest that Cr is favorably bonded with Ni and Co? 2. In order to get the bond length of different pairs in binary AB system, can I use formula alpha1*Reff and alpha2*Reff to refine the length of pairs of A-A, A-B (simple cubic symmetry)? 3. The selection of k range in Fourier transformation Parameters seems to have some effect on the fitting results, how to select the range in order to get reasonable results. Many thanks Fuxiang Zhang

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Re: [Ifeffit] Calculation of SPOIL value for the reconstruction of standard spectra
by LANDROT Gautier 26 Jan '17

26 Jan '17

Hello Emmanuelle, The PCA module featured in the current version of Athena does not calculate SPOIL values. This is actually one of the things that Bruce Ravel has listed in his current "Demeter/Athena/Artemis to do list" of his website, see section 4.5.3. For SPOIL calculations I recommend you to use the PCA/TT module of Sixpack. According to Sam Webb, the latest Sixpack (version 1.4) employs a new/different PCA algorithm from the scikit-learn Python package. Using personal data set, I found that the PCA/target transformation results obtained from the new Sixpack v 1.4 are different from those obtained from an older version (v 1.2.10). It would be interesting to know whether other Sixpack users have come up to the same conclusion. The SPOIL values obtained from a homemade code, following the method detailed in the Malinowski 1978 reference article, are very similar to SPOIL values reported in the Malinowski 1978 paper using mass spec data set from Ritter et al. 1976, and also SPOIL values obtained from an old Sixpack version (v 1.2.10) using personal xafs data set. Therefore, if you have installed on your PC the latest Sixpack version (v 1.4), you may want to select, in the menu bar on top of PCA/TT Sixpack module, "Rotation" then "Use Old PCA" to calculate SPOIL values. The calculated SPOIL values will be then equal to those obtained from the previous Sixpack versions. Good luck, Gautier

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Segmentation fault: 11
by David Sherman 22 Jan '17

22 Jan '17

I often have artemis crash on OS X with segmentation fault 11. It seems to happen simply when I click on one on the windows. David M. Sherman Professor of Geochemistry School of Earth Sciences University of Bristol Bristol BS8 1 RJ UNITED KINGDOM Office: +44(0)117-954-5446 Mob: +44(0)750-348-4312

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Postdoctoral Opportunity at SSRL
by Bare, Simon R 20 Jan '17

20 Jan '17

All: Please see the job posting for an immediate Postdoctoral Position at SSRL for in-situ Catalysis X-ray Absorption Spectroscopy https://careers.slac.stanford.edu/sites/careers.slac.stanford.edu/files/Pos… Postdoctoral Position at SSRL for in-situ Catalysis X-ray Absorption Spectroscopy The Stanford Synchrotron Radiation Lightsource (SSRL), a Directorate of the SLAC National Accelerator Laboratory, Stanford University, and a national research facility, seeks a Ph.D. Postdoctoral Scholar. This 2-3 year postdoctoral position will involve using in-situ/in-operando synchrotron-based methods, primarily x-ray absorption spectroscopy, to study all aspects of catalysis. The candidate will join a new group at SSRL, under the guidance of Simon Bare, whose mission is to develop a world-class synchrotron catalyst characterization facility. The candidate will work on beamline setup and data collection at SSRL, perform in-situ XAS experiments, and analyze the XAFS data. The candidate will also give instruction on data analysis to graduate students. The candidate will interact with visiting and staff scientists from SUNCAT and other leading research groups, postdoctoral fellows, and students on all aspects of the synchrotron-mediated research; provide guidance to and foster the development of graduate and undergraduate students; publish experimental results in scientific journals and present results at scientific meetings; and maintain a safe working environment in the laboratory. Qualifications: * Ph.D. in physics, chemistry, materials sciences or related fields. * Experience with all aspects of synchrotron X-ray absorption spectroscopy is a must, including demonstrated ability in data analysis and modeling of XAFS data using Athena/Artemis. * Experience with synthesis, testing or characterization of catalysts, desired. * A solid background in materials/catalyst characterization and experience with in-situ cell design and development strongly preferred. * Willingness to learn and bridge knowledge/experience gaps. * Ability to work independently and in a team environment. * Ability to work and communicate effectively with a diverse population; good interpersonal skills are essential. * Effective written and verbal communication skills. Please send a letter with CV and list of publications, and names of two references, to the address below: Simon R Bare, email: simon.bare(a)slac.stanford.edu Simon R Bare Director Chemistry & Catalysis SSRL, MS69 SLAC National Accelerator Lab 2575 Sand Hill Road Menlo Park CA 94025 simon.bare(a)slac.stanford.edu<mailto:simon.bare@slac.stanford.edu> Ph: 650-926-2629

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Re: [Ifeffit] delR and sigma2 models for multiple Scattering Paths (Bruce Ravel)
by Mikhail Solovyev 19 Jan '17

19 Jan '17

Ok, that makes things much more clear. Thankfully my group has the book, ill be taking a look at that. Thank you for the quick and clear responce. Much Obliged Mikhail Solovyev On Thu, Jan 19, 2017 at 1:00 PM, <ifeffit-request(a)millenia.cars.aps.anl.gov> wrote: > 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. delR and sigma2 models for multiple Scattering Paths > (Mikhail Solovyev) > 2. Re: delR and sigma2 models for multiple Scattering Paths > (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Wed, 18 Jan 2017 13:27:29 -0500 > From: Mikhail Solovyev <sarsol89(a)gmail.com> > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] delR and sigma2 models for multiple Scattering > Paths > Message-ID: > <CABVdVPzfO9KQ_oSkki4cN3RspBfD9+2Gh7Bf0wdS5soT1-J_jw@mail. > gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hello to all. > I'm currently trying to Artemis fit a molecule that is highly symmetric > with multiple scattering paths playing a large role. > delR and sigma2 have been handled rather well for all of the single paths. > I am, however, confused as to how to handle it for multiple scattering > paths. > Reff for them seems to be close to the value of the furthest atom, but is > always ~5-10% off. (which would be my second question, how is Reff > determined for multiple scattering paths) > I've looked at the presentation and examples, such as FeS2. > I am trying to incorporate all of the same variables used in single > scattering paths for multiple scattering paths the best i can. > > Thank you ahead of time. > > Mikhail Solovyev >

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delR and sigma2 models for multiple Scattering Paths
by Mikhail Solovyev 18 Jan '17

18 Jan '17

Hello to all. I'm currently trying to Artemis fit a molecule that is highly symmetric with multiple scattering paths playing a large role. delR and sigma2 have been handled rather well for all of the single paths. I am, however, confused as to how to handle it for multiple scattering paths. Reff for them seems to be close to the value of the furthest atom, but is always ~5-10% off. (which would be my second question, how is Reff determined for multiple scattering paths) I've looked at the presentation and examples, such as FeS2. I am trying to incorporate all of the same variables used in single scattering paths for multiple scattering paths the best i can. Thank you ahead of time. Mikhail Solovyev

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PhD position at SwissFEL
by Czapla-Masztafiak Joanna Agnieszka (PSI) 18 Jan '17

18 Jan '17

Dear All, please find below information about PhD position at Swiss FEL group of Paul Scherrer Institute, Switzerland. Link to an offer: https://www.psi.ch/pa/job-opportunities/1327 PhD position in the field of nonlinear X-Ray spectroscopy With the development of free electron laser (FEL) radiation sources a new area of X-Ray spectroscopy commenced. PSI explores and develops methods for nonlinear coherent optical/X-Ray experiments with the ultimate aim of applying these at the SwissFEL free electron laser facility which is planned to operate by the end of 2017. Within this project the candidate will be involved in experiments that can be performed at the synchrotron, in the Laser-laboratory and at FEL's that contribute to an advanced understanding of nonlinear X-ray processes. A crucial indicator for comprehension of the relation between the optical and X-ray nonlinear spectroscopy is the magnitude of the underlying and competing processes. The candidate is embedded in our team that is responsible for the design and installation of the SwissFEL endstation(ES)-A, which is dedicated for research on time resolved studies on chemical systems in the X-ray regime. The project is in close collaboration with Prof. Thomas Feurer at the University Bern. The Paul Scherrer Institute PSI is the largest research centre for natural and engineering sciences within Switzerland. We perform cutting-edge research in the fields of matter and materials, energy and environment and human health. By performing fundamental and applied research, we work on sustainable solutions for major challenges facing society, science and economy. PSI is committed to the training of future generations. Therefore about one quarter of our staff are post-docs, post-graduates or apprentices. Altogether PSI employs 1900 people. Our institution is based on an interdisciplinary, innovative and dynamic collaboration. You will profit from a systematic training on the job, in addition to personal development possibilities and our pronounced vocational training culture. If you wish to optimally combine work and family life or other personal interests, we are able to support you with our modern employment conditions and the on-site infrastructure. For further information please contact Dr Gregor Knopp, phone +41 56 310 41 08 / gregor.knopp(a)psi.ch<mailto:gregor.knopp@psi.ch>. Please submit your application online for the position as a PhD Student (index no. 1620-01). Paul Scherrer Institut Human Resources Management, Jacqueline Byland, 5232 Villigen PSI, Switzerland __________________________________________ Paul Scherrer Institut Dr. Joanna Czapla-Masztafiak OVGA/414 CH-5232 Villigen PSI Telefon: +41 56 310 4685 E-Mail: Joanna.Czapla-Masztafiak(a)psi.ch

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boundary issue in artemis
by mfehse 17 Jan '17

17 Jan '17

Dear all, im fitting Ti next neighbour environment and I'm facing the problem that above a k value of 9 the fit deviates completely and does not follow the data any more. I dont really understand what is happening, so im forced to limit my fitting window in order to avoid this effect. i have attached a plot in k space so you can better understand what im talking about. any hints would be appreciated

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