December 2006 - Ifeffit - millenia.cars.aps.anl.gov

High Correlation betn SO2 and ss
by Shantanu Behera 20 Dec '06

20 Dec '06

Hi Folks I have a small doubt. I work on the structural features of Y that are segregated to Alumina grain boundaries (very dilute amounts of Yttrium in polycrystalline alumina). In some of my fits, I find a correlation ~0.85 between SO2 and ss. If I restrain the ss, from 0.004 to 0.007, the CN changes by ~0.5 (not considering +/-0.3). I would appreciate if someone can explain me how to interpret the results from a structural point of view. Warm regards Shan -- ||||||||||||||||||||||||||||||||| Shantanu Behera Center for Advanced Materials and Nanotechnology Lehigh University 5, East Packer Avenue Bethlehem, PA 18015, USA

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XAFS: Industrial Career Opportunity
by Barton, David (DG) 19 Dec '06

19 Dec '06

The Dow Chemical Company has openings for Ph.D. Chemists, Polymer Scientists and Materials Scientists in our Global Analytical Sciences Laboratory. If you are highly qualified and are interested in this job, please submit your electronic resume directly to tdominowski att dow.com Location of Jobs: Midland, Michigan and Freeport, Texas Job Title: Senior Research Scientist Degree: Ph.D Discipline: Analytical Chemistry, Physical Chemistry, Inorganic Chemistry, Materials Science, Physics, Chemical Physics or Polymer Science Job Description Overview: Candidate will be responsible for providing advanced Materials Characterization by developing new techniques in the area of surface science and/or Synchrotron techniques (XAFS, XRD, tomography). For this position we are seeking candidates who are strong in Materials Science and Materials Characterization. Candidates must be proficient in characterization techniques. Candidates must have significant analytical chemistry and thin film characterization specialization and excellent problem solving skills. Qualifications: Ph.D. in Analytical Chemistry, Physical Chemistry, Inorganic Chemistry, Materials Science. Experience and deep capability in Materials Characterization is preferred. Capability in techniques such as XPS/TEM/EXAFS. Experience and expertise in one or more of the following is highly valued: inorganic chemistry, ceramics, materials science. Candidates must have strong quantitative analysis and analytical problem solving skills. Feel free to email me with any questions (dgbarton att Dow.com) Regards, Dave _________________________________ David Barton The Dow Chemical Company Catalysis R&D 1776 Building Midland, MI 48674 USA Ph: (989) 636-4753 Fax: (989) 638-6225 dgbarton att dow.com

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staff position available for BLADE beamline at Diamond Light Source
by Van Der Laan, G (Gerrit) 16 Dec '06

16 Dec '06

Dear Collegue, We are currently looking for a beamline scientist for BLADE (BeamLine for Advanced Dichroism Experiments) at Diamond, which will be operational in 2010/11 at the Diamond Light Source, near Oxford, United Kingdom. I would be very grateful if you could pass on the following advert (see below for the text of the announcement). http://www.diamond.ac.uk/Jobs/CurrentVacancies/Scientific/DIA0271SB.htm Deadline for applications is 5 January 2007. Informal enquiries can be made to Dr Paul Steadman (Paul.Steadman(a)diamond.ac.uk, Tel: +44 (0)1235 778156), who is the principal beamline scientist of BLADE. Best Regards, Gerrit van der Laan Chair of the BLADE user working group Daresbury Laboratory, UK Tel: +44 (0)1925 603448 email: g.vanderlaan(a)dl.ac.uk -------------------------------- Text of the announcement: DIA0239/LV - Beamline Scientist: Beamline for advanced dichroism experiments (BLADE) A beamline for the study of magnetic dichroism and magnetic structure using soft x-ray resonant scattering (reflection and diffraction) and x-ray absorption, allowing a broad range of novel studies focused on the spectroscopic properties and magnetic ordering of novel nanostructured systems This beamline will provide variable linear and circular polarised x-rays covering the energy range 0.4 to 2 KeV, which includes important absorption edges such as 3d transition metal L2,3 and rare earth M4,5 edges. The highly brilliant source of polarised soft x-rays will allow ultrasensitive studies using magnetic dichroism in x-ray absorption, soft x-ray resonant scattering and (resonant) photoemission. The beamline will comprise two branches for (i) a 9T superconducting magnet with UHV environment, cooling to 1K for x-ray magnetic circular and linear dichroism (XMCD and XMLD) and (ii) a multi-circle UHV diffractometer with liquid helium cooling and sample magnetisation for soft x-ray resonant magnetic scattering (SXRMS). There will also be the possibility of attaching user stations such as for photoemission and resonant Raman scattering. This beamline, which will be world leading in terms of its flux, coherence and design for extreme sample conditions, provides a ke! y resource to scientists in the national and international research communities and will have a very significant impact in some of the most topical subjects of contemporary solid state. The combination of XMCD/ XMLD and SXRMS will enable a broad range of exciting new phenomena in novel nanostructures and correlated materials to be explored using soft x-ray spectroscopy and diffraction. Key Duties Working in support of the Principal Beamline Scientist in the following areas: * To assist in the design, testing, installation and commissioning of the Beamline * Assist in the procurement of the beamline components * Liaise with the suppliers of the beamline components * Assist in the testing, installation and commissioning of the beamline components. * Support the operation of the beamline and interact closely with the users of this facility * Carry out own research in an area relevant to the beamline Skills and experience Essential * Appropriate first degree or equivalent qualification * Relevant synchrotron research experience * Experience or knowledge of synchrotrons * Ability and initiative to get to the heart of the problem and take it effectively through to completion * Good interpersonal, communication and presentational skills * Ability to interact effectively with staff at all levels * Ability to work as part of a multi-disciplinary team * Self motivated * Desirable * Experience of beamline design * Experience of magnetic circular dichroism and magnetic linear dichroism * Experience of soft X-ray scattering * Experience of working with high magnetic fields * Experience of low temperature measurements * Experience of ultra high vacuum * Second degree in appropriate subject * Ability to manage a small team * Project management experience * Further Information * Must be available to travel occasionally within the UK and abroad, including overnight absences Salary c£30,000 If you would like to apply please visit our website at <http://www.diamond.ac.uk/Jobs/How+to+apply/ApplicationForm.htm>

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Re: Ifeffit Digest, Vol 46, Issue 7
by Mehdi Ali 14 Dec '06

14 Dec '06

I have a question what does Rbkg option in athena does. What is its physical significance. I am new to exaf data analysis. Thanks Mehdi Mehdi Ali, PHD Canditate, Department of Physics, Illinois Institute of Technology, Chicago,IL (773)-895-6144 ----- Original Message ----- From: ifeffit-request(a)millenia.cars.aps.anl.gov Date: Thursday, December 7, 2006 12:00 pm Subject: Ifeffit Digest, Vol 46, Issue 7 > 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: Re: question on Athena data import (Gerrit Schmithals) > > > -------------------------------------------------------------------- > -- > > Message: 1 > Date: Thu, 07 Dec 2006 15:15:27 +0100 > From: Gerrit Schmithals <schmithals(a)hmi.de> > Subject: Re: [Ifeffit] Re: question on Athena data import > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <457821FF.30400(a)hmi.de> > Content-Type: text/plain; charset="iso-8859-1" > > Matt Newville schrieb: > >> Very nice! I'd be happy to give you some space on > >> http://cars9.uchicago.edu/~ravel/software/contrib.html, if that > would>> help. > > > > You could use the wiki for this. > Hello Bruce, Hello Matt, > > I appended the script file along with a couple of textfiles for > testing.There is a description at the top of the file that explains > how to use it. > > I think both the wiki and the Athena homepage are good places to offer > it. Can I leave it up to you where you want to have it? > > I only tested it on Windows so maybe you want to give it a try on > Linux/Mac first. > > Cheers, > Gerrit > >

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FEFF and XANES
by Frommer Jakob 11 Dec '06

11 Dec '06

Dear all, I have a FEFF related question (I know that this is an IFEFFIT list, but I guess the subjects are closely related). I try to model some of my Cr XANES data with FEFF (following the procedure outlined in an excellent publication in Chem Phys 300 (2004) 13-22 the authors have shown that it is possible to explain the Cr XANES spectra at least qualitatively by the means of FEFF calculations). I have however still some trouble to understand the difference (or the relation) between the XANES results given in the xmu.dat file and the l-projected density of states results (ldosXX.dat). Due to rho(E)=rho_0(E)[1+chi(E)] I would expect them to conincide (if the rho is calculated for the correct l i.e. if the matrix element is non-zero). However I observed that the ldos and the xmu do not always coincide is this possible? Furthermore at the white line position (from what I know, the white line is commonly interpreted as being due to the transition into unoccupied but bound states) the xmu shows strong intensity whereas the ldos do not (maybe one comment: I assume that the e-scales in the ldos-file and in the xmu-file are the same). I am using FEFF8.2 with the SCF, DOS, XANES and FMS card. I would be obliged for your help. Thanks Jakob P.s.: for hydroxide structures FEFF is always returning bad counts if I include the protons into the FEFF calculation however this might be also due to bad input structures. ___________________________________________________ Jakob Frommer Soil Chemistry Group Institute of Biogeochemistry and Pollutant Dynamics, ETH Zürich Universitätstrasse 16, CHN F19 CH - 8092 Zürich Tel: +41 44 632 87 58 Fax: +41 44 633 11 18 Email: jakob.frommer(a)env.ethz.ch http://www.ito.ethz.ch/SoilChem/

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Re: question on Athena data import
by Jay Brandes 11 Dec '06

11 Dec '06

Ended up looking at the older threads and the fix posted a few months ago, to use the program textwrangler and save in UNIX text format, worked. The problem seems to be that the normal Mac text handling programs do not have this option and Athena requires it. Just looking at the files in another text editing program does not reveal the problem. Anyway, problem solved.

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Hack and slash
by Paul Fons 06 Dec '06

06 Dec '06

I hacked and slashed and have succeeded in building the wrapper and making a new version of horae. It is getting rather late here so I will have to turn in, but I think the idea of making a different Makefile for the wrapper is a good one. As it didn't seem to be particularly difficult, I assume that I will have no trouble putting one together. I will post a new tarball later tommorrow on sourceforge with a new Mac installer (power pc). This problem with the tarball was new -- there was no conflict before (or was there). The error associated warning message occurred when tar attempted to write the file "atoms" on top of the directory "Atoms". I wonder if the archive order was different before hiding the conflict? Paul On Dec 6, 2006, at 11:59 PM, Bruce Ravel wrote: > On Wednesday 06 December 2006 08:30, Paul Fons wrote: >> Alas Bruce, not everyone has a unix without training wheels. The >> darwin OS is case insensitive. Sort of a good thing in many ways. >> For instance take the example of "atoms" and "Atoms" in the horae-063 >> directory. This frozzed tar in the unpacking stage and I didn't >> realize the conflict until today (I was in Italy until last Friday so >> didn't get a chance to compile horae until today). > > Hmmm... not so trivial. But I'll try to have a trial tarball for you > later today. > >> Can you remove the conflict with uppercase and lowercase "atoms/ >> Atoms" in the horae directory so this doesn' happen every time. It >> would also be sort of neat if there were a some sort of "honest" way >> to compile the ifeffit_wrapper.c source without having to hack the >> ucky MakeMaker output (a switch perhaps). All this is of course, >> when you have time. Thanks for the new release. > > If I knew how to honestly compile the wrapper, I'd be happy to do so. > > Are you able to compile other C code from perl packages "out of the > box"? For example, if you downloaded (to suggest an example that > horae uses) Compress::Zlib and did the typical perl-y build > incantation, does it run to completion without further input? If so, > then I can simply remove all darwin-specific code from my > makefile.PL. If not, then you need to tell me what to do. > > One option is for you to provide me with a makefile that builds > ifeffit_wrapper. I'll add that to the tarball and simply have > Makefile.PL skip the compilation of ifeffit_wrapper. Then your > external makefile can be used to build ifeffit_wrapper. That adds a > step to the build incantation, but that's not so bad. > > Perhaps better, I can simply skip the build of ifeffit_wrapper for > darwin on the assuption that it is already installed or has been > installed some other way. That way, the wrapper can be part of the > installer package, not part of the tarball update for darwin. That > is, in fact, what my Makefile.PL does for debian. > > B > > > > > -- > Bruce Ravel ---------------------------------------------- > bravel(a)anl.gov > > Molecular Environmental Science Group, Building 203, Room E-165 > MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007 > > Argonne National Laboratory phone and voice mail: (1) 630 > 252 5033 > Argonne IL 60439, USA fax: (1) 630 > 252 9793 > > My homepage: http://cars9.uchicago.edu/~ravel > EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/ >

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CN and bond distances in Artemis
by Juan Antonio Maciá Agulló 06 Dec '06

06 Dec '06

Hi all, I read your papers Anatoly. You fixed the value of S02 found in the Pt metal, and the expression in Artemis would be like this: N:1 x S02: amp·N, right?? I have a low value of S02 in the case of platinum (0.53), how can I solve the problem? Bond distances = delR + Reff (with phase correction)? Thank you very much, Best regards, JA

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RE: Ifeffit Digest, Vol 46, Issue 5
by Khalid, Syed 06 Dec '06

06 Dec '06

You can download Pt foil, L3 edge data from the following web data base: The energy range is -200 eV below to 1250 eV above the edge. Save it as txt file. Follow the instructions to save the data file as given on the main page. http://www.nsls.bnl.gov/beamlines/x18b/data.htm A quick fitting of first path gives Amp = SO2 = 0.77 Syed Khalid -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov]On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Wednesday, December 06, 2006 8:12 AM To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 46, Issue 5 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: CN and bond distances in Artemis (Juan Antonio Maci? Agull?) 2. RE: CN and bond distances in Artemis (Anatoly Frenkel) 3. Re: CN and bond distances in Artemis (Matthew Marcus) 4. Re: CN and bond distances in Artemis (Scott Calvin) 5. RE: CN and bond distances in Artemis (Anatoly Frenkel) 6. Re: CN and bond distances in Artemis (Bruce Ravel) 7. Re: Re: question on Athena data import (Gerrit Schmithals) ---------------------------------------------------------------------- Message: 1 Date: Tue, 05 Dec 2006 19:31:53 +0100 From: Juan Antonio Maci? Agull? <Juan.Macia(a)ua.es> Subject: Re: [Ifeffit] CN and bond distances in Artemis To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <4575BB18.4FA6855E(a)ua.es> Content-Type: text/plain; charset="us-ascii" Hi all, I did fits with self absorption corrected data (Fluo and Booth algorithms) and the value for S02 is 1.20 (0.30). It seems that I am not very lucky, if I take an average value (1.20 and 0.50), it should be ok (0.85) jeje, I am joking. Then...what can I do now? Thank you very much, Best regards, JA P.S. If I do not answer until Monday do not hate me, I will be on holidays.

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Re: [Ifeffit] Problem opening old artemis files
by Carlo Segre 01 Dec '06

01 Dec '06

Hi Igor: There are clearly issues with this file. I tried to use the "unzip -t" command to look inside it and the output is as follows: segre@id1:~$ unzip -t CdPer.apj Archive: CdPer.apj testing: HORAE OK testing: README OK tmp/: mismatching "local" filename (descriptions/), continuing with "central" filename version testing: tmp/ OK file #4: bad zipfile offset (local header sig): 2040 ... ... ... file #182: bad zipfile offset (local header sig): 257961 testing: data0.feff3/ OK testing: data0.feff3/feff0001.dat OK testing: data0.feff3/paths.dat OK testing: data0.feff3/feff.inp OK testing: data0.feff3/misc.dat OK testing: data0.feff3/files.dat OK testing: log_files/ OK testing: data0.feff6/ OK testing: data0.feff6/feff0001.dat OK testing: data0.feff6/paths.dat OK testing: data0.feff6/feff.inp OK testing: data0.feff6/misc.dat OK testing: data0.feff6/files.dat OK testing: descriptions/ OK testing: descriptions/artemis.bak OK testing: descriptions/journal.artemis OK testing: descriptions/artemis OK So there are errors in a number of the zipped up files inside the archive. I think we can rule out changes in format because some of the files are being found correctly, Bruce? Carlo On Fri, 1 Dec 2006, Igor Vasconcelos wrote: > Oi Carlo, > > This email was hiding somewhere and I just saw it. Here goes a project I am > having problems with. it is a simple Cd perchlorate solution. > > Thanks, > > Igor > > > > -- Carlo U. Segre -- Professor of Physics Associate Dean for Special Projects, Graduate College Illinois Institute of Technology Voice: 312.567.3498 Fax: 312.567.3494 segre(a)iit.edu http://www.iit.edu/~segre segre(a)debian.org

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