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

Comparison of "amp" between Feff8.40 and feff6 - Curved waves or Plane waves?
by Ying Zou 29 Aug '08

29 Aug '08

Dear all, Nice to get so prompt response from Bruce and Scott, thanks for their effort to make this list vital! Looks like "amp" is a factor which can be reduced. Then there is a question: how would all paths be sorted? by Reff or by "amp"? More techically related another question is then: can FEFFIT and FEFF work seamless together on this? Is there any presumption in FEFFIT (or more explicityly, ARTEMIS/ATHENA) which assumes all the paths have been sorted by descending "amp" down from 100% with ascending REFF? The background story behind this: using the same structural model (thanks Bruce!), I tried to fit either use paths from FEFF840 or from FEFF6. The fitting with FEFF6 paths does a quite good job, giving a R_factor~1%, reduced chi square~ 90. Yet the one with FEFF840 paths terminates abnormally because two parameters cannot be determined. Attached please find two ARTEMIS project files. And appreciate for comments! Ying Ying Zou Research Assoc., Dr. Phys. Physics Department, UWM

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Re: [Ifeffit] Comparison of "amp" between Feff8.40 and feff6 - Curved waves or Plane waves?
by Ying Zou 29 Aug '08

29 Aug '08

Dear all, While I am calculating FEFF path through Feff8.40 using the "feff8.inp" as attached, I notice that the value of "amp" shown on "FEFF interpretation page" for some paths goes over 100%. For example, path 14 has a Reff=3.9317 far away from first shell, yet it has an "amp"=169.913. On the contrary, if I do the same in Artemis through embedded Feff6.0(using "feff6.inp"), none of paths has an "amp" over 100%. I am guessing this could be all right because Feff8 is using curved waves Feff6 instead plane waves. Any comments on this would be greatly appreciated! Ying Ying Zou Research Assoc., Dr.Phys. Physics Department, UWM =======================feff8.inp======================================= * This feff.inp file generated by ATOMS, version 2.50 * ATOMS written by and copyright (c) Bruce Ravel, 1992-1999 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu = 5194.4 cm^-1, delta mu = 761.6 cm^-1 * specific gravity = 7.942, cluster contains 25 atoms. * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * mcmaster corrections: 0.00093 ang^2 and 0.165E-05 ang^4 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE Perovskite: PbTiO3 EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 * r_scf [ l_scf n_scf ca ] SCF 3.88586 0 15 0.1 * ixc [ Vr Vi ] EXCHANGE 0 0 0 EXAFS RPATH 7.77172 * kmax [ delta_k delta_e ] *XANES 4.0 0.07 0.5 * r_fms [ l_fms ] *FMS 3.88586 ******** * *RPATH 0.10000 * emin emax resolution *LDOS -20 20 0.1 POTENTIALS * ipot z [ label l_scmt l_fms stoichiometry ] 0 22 Ti -1 -1 0 1 8 O -1 -1 3 2 82 Pb -1 -1 1 3 22 Ti -1 -1 1 ATOMS 0.00000 0.00000 0.00000 0 Ti 0.00000 0.00000 0.00000 -1.76630 1 Oapical 1.76630 1.95250 0.00000 0.32417 1 Oplanar 1.97923 0.00000 -1.95250 0.32417 1 Oplanar 1.97923 -1.95250 0.00000 0.32417 1 Oplanar 1.97923 0.00000 1.95250 0.32417 1 Oplanar 1.97923 0.00000 0.00000 2.38970 1 Oapical 2.38970 -1.95250 -1.95250 1.91592 2 Pb 3.36084 1.95250 -1.95250 1.91592 2 Pb 3.36084 -1.95250 1.95250 1.91592 2 Pb 3.36084 1.95250 1.95250 1.91592 2 Pb 3.36084 1.95250 -1.95250 -2.24008 2 Pb 3.55563 -1.95250 1.95250 -2.24008 2 Pb 3.55563 -1.95250 -1.95250 -2.24008 2 Pb 3.55563 1.95250 1.95250 -2.24008 2 Pb 3.55563 -3.90500 0.00000 0.00000 3 Ti 3.90500 0.00000 3.90500 0.00000 3 Ti 3.90500 3.90500 0.00000 0.00000 3 Ti 3.90500 0.00000 -3.90500 0.00000 3 Ti 3.90500 0.00000 0.00000 4.15600 3 Ti 4.15600 0.00000 0.00000 -4.15600 3 Ti 4.15600 3.90500 0.00000 -1.76630 1 Oapical 4.28589 0.00000 -3.90500 -1.76630 1 Oapical 4.28589 -3.90500 0.00000 -1.76630 1 Oapical 4.28589 0.00000 3.90500 -1.76630 1 Oapical 4.28589 END ============================================================================ ========================feff6.inp========================================== * This feff6 input file was generated by Artemis 0.8.011 * Atoms written by and copyright (c) Bruce Ravel, 1998-2001 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu*x=1: 2.06 microns, unit edge step: 13.38 microns * specific gravity = 7.942 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * Normalization correction: 0.00048 ang^2 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * ----------------------------------------------------------------- * The following crystallographic data were used: * * title Pb Ti O3 * title Glazer A M * title # Powder profile refinement of lead zirconate titanate at several temperatures. * title # II. Pure PbTiO3 * title # Locality: synthetic * title # Sample: T = 25 C * space = P 4 m m * a = 3.9050 b = 3.9050 c = 4.1560 * alpha = 90.0 beta = 90.0 gamma = 90.0 * core = Ti edge = K * atoms * ! elem x y z tag occ * Pb 0.00000 0.00000 0.00000 Pb 1.00000 * Ti 0.50000 0.50000 0.53900 Ti 1.00000 * O 0.50000 0.50000 0.11400 Oapical 1.00000 * O 0.50000 0.00000 0.61700 Oplanar 1.00000 * ----------------------------------------------------------------- TITLE Pb Ti O3 TITLE Glazer A M TITLE # Powder profile refinement of lead zirconate titanate at several temperatures. TITLE # II. Pure PbTiO3 TITLE # Locality: synthetic TITLE # Sample: T = 25 C HOLE 1 1.0 * Ti K edge (4966.0 eV), second number is S0^2 * mphase,mpath,mfeff,mchi CONTROL 1 1 1 1 PRINT 1 0 0 0 RMAX 4.29550 *CRITERIA curved plane *DEBYE temp debye-temp NLEG 4 POTENTIALS * ipot Z element 0 22 Ti 1 82 Pb 2 22 Ti 3 8 O ATOMS * this list contains 25 atoms * x y z ipot tag distance 0.00000 0.00000 0.00000 0 Ti 0.00000 0.00000 0.00000 -1.76630 3 Oapical_1 1.76630 1.95250 0.00000 0.32417 3 Oplanar_1 1.97923 -1.95250 0.00000 0.32417 3 Oplanar_1 1.97923 0.00000 1.95250 0.32417 3 Oplanar_1 1.97923 0.00000 -1.95250 0.32417 3 Oplanar_1 1.97923 0.00000 0.00000 2.38970 3 Oapical_2 2.38970 1.95250 1.95250 1.91592 1 Pb_1 3.36084 -1.95250 1.95250 1.91592 1 Pb_1 3.36084 1.95250 -1.95250 1.91592 1 Pb_1 3.36084 -1.95250 -1.95250 1.91592 1 Pb_1 3.36084 1.95250 1.95250 -2.24008 1 Pb_2 3.55563 -1.95250 1.95250 -2.24008 1 Pb_2 3.55563 1.95250 -1.95250 -2.24008 1 Pb_2 3.55563 -1.95250 -1.95250 -2.24008 1 Pb_2 3.55563 3.90500 0.00000 0.00000 2 Ti_1 3.90500 -3.90500 0.00000 0.00000 2 Ti_1 3.90500 0.00000 3.90500 0.00000 2 Ti_1 3.90500 0.00000 -3.90500 0.00000 2 Ti_1 3.90500 0.00000 0.00000 4.15600 2 Ti_2 4.15600 0.00000 0.00000 -4.15600 2 Ti_2 4.15600 3.90500 0.00000 -1.76630 3 Oapical_3 4.28589 -3.90500 0.00000 -1.76630 3 Oapical_3 4.28589 0.00000 3.90500 -1.76630 3 Oapical_3 4.28589 0.00000 -3.90500 -1.76630 3 Oapical_3 4.28589 END ========================================================================

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Re: [Ifeffit] charge transfer by SCF in FEFF8 and simulation for charge disproportionation
by Ying Zou 28 Aug '08

28 Aug '08

Dear all, I am doing a SCF calculation by Feff8.40 for a model compound PbTiO3. However, the obtained charge transfer deviates far away from its well-known formal oxidation state. According to common electron negativity data, the oxidation state would be: Pb 2+ Ti 4+ O 2- The SCF run gave out charge transfer for those atoms as following: Pb 0.717 Ti 0.181 O -0.300 After I read through the existing threads on charge transfer in this list, I know that transfered charge FEFF gives out is just a portion of general formal oxidation state. Can we undderstand that this is just ionic portion for entire bonding? Such as for oxygen, "-0.300" is ionic bonding, while the rest of valency (-1.700) exists as covalent bonding, which doesn't have apparent charge transfer by definition. Another related question is then: is there any way in FEFF to take into account this "covalence" part? (maybe deriving from overlapping area of mufftin-potential?) I think this may be crucial for a self-consistent analysis of charge disproportionation. Any comments on this would be greatly appreciated. Attached please see"atom.inp" and "feff.inp". Thanks so much! Ying Ying Zou Research associate,Dr. Phys. Physics Department, UWM ***************atoms.inp*********************************** ! This atoms input file was generated by WebAtoms 1.8 (Atoms 3.0beta10) ! Atoms written by and copyright (c) Bruce Ravel, 1998-2001 title = Perovskite: PbTiO3 space = p 4 m m a = 3.9050 b = 3.9050 c = 4.1560 alpha = 90.0 beta = 90.0 gamma = 90.0 core = Ti edge = K rmax = 4.2950 atoms ! elem x y z tag occ. Pb 0.00000 0.00000 0.00000 Pb 1.00000 Ti 0.50000 0.50000 0.53900 Ti 1.00000 O 0.50000 0.50000 0.11400 Oapical 1.00000 O 0.50000 0.00000 0.61700 Oplanar 1.00000 ****************************************************************** ************feff.inp*************************************** * This feff.inp file generated by ATOMS, version 2.50 * ATOMS written by and copyright (c) Bruce Ravel, 1992-1999 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * total mu = 5194.4 cm^-1, delta mu = 761.6 cm^-1 * specific gravity = 7.942, cluster contains 25 atoms. * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * * mcmaster corrections: 0.00093 ang^2 and 0.165E-05 ang^4 * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE Perovskite: PbTiO3 EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 3 * r_scf [ l_scf n_scf ca ] SCF 3.88586 0 15 0.1 * ixc [ Vr Vi ] EXCHANGE 0 0 0 EXAFS RPATH 7.77172 * kmax [ delta_k delta_e ] *XANES 4.0 0.07 0.5 * r_fms [ l_fms ] *FMS 3.88586 ******** * *RPATH 0.10000 * emin emax resolution *LDOS -20 20 0.1 POTENTIALS * ipot z [ label l_scmt l_fms stoichiometry ] 0 22 Ti -1 -1 0 1 8 O -1 -1 3 2 82 Pb -1 -1 1 3 22 Ti -1 -1 1 ATOMS 0.00000 0.00000 0.00000 0 Ti 0.00000 0.00000 0.00000 -1.76630 1 Oapical 1.76630 1.95250 0.00000 0.32417 1 Oplanar 1.97923 0.00000 -1.95250 0.32417 1 Oplanar 1.97923 -1.95250 0.00000 0.32417 1 Oplanar 1.97923 0.00000 1.95250 0.32417 1 Oplanar 1.97923 0.00000 0.00000 2.38970 1 Oapical 2.38970 -1.95250 -1.95250 1.91592 2 Pb 3.36084 1.95250 -1.95250 1.91592 2 Pb 3.36084 -1.95250 1.95250 1.91592 2 Pb 3.36084 1.95250 1.95250 1.91592 2 Pb 3.36084 1.95250 -1.95250 -2.24008 2 Pb 3.55563 -1.95250 1.95250 -2.24008 2 Pb 3.55563 -1.95250 -1.95250 -2.24008 2 Pb 3.55563 1.95250 1.95250 -2.24008 2 Pb 3.55563 -3.90500 0.00000 0.00000 3 Ti 3.90500 0.00000 3.90500 0.00000 3 Ti 3.90500 3.90500 0.00000 0.00000 3 Ti 3.90500 0.00000 -3.90500 0.00000 3 Ti 3.90500 0.00000 0.00000 4.15600 3 Ti 4.15600 0.00000 0.00000 -4.15600 3 Ti 4.15600 3.90500 0.00000 -1.76630 1 Oapical 4.28589 0.00000 -3.90500 -1.76630 1 Oapical 4.28589 -3.90500 0.00000 -1.76630 1 Oapical 4.28589 0.00000 3.90500 -1.76630 1 Oapical 4.28589 END *******************************************************************

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Re: [Ifeffit] Quick question about atoms.exe and .cif files
by Bruce Ravel 26 Aug '08

26 Aug '08

On Tuesday 26 August 2008 01:44:03 you wrote: > Hi Bruce, > > I have atoms running well, but whenever I input a simple diamond > structure .cif file (like the attached silicon.cif file), I get the wrong > structure. I've tried everything that I could think of, but it doesn't > work. I'm not sure if it is something I'm doing wrong, or something > intrinsic in the .cif file. I'm currently running the command line program > with the command "atoms.exe -u -o "silicon.inf" "Silicon.cif"", with the > files being appropriately loaded. If you get the chance could you tell me > if it is an easy problem that I can quickly fix (and the solution), or if > it is something more in depth: I'd appreciate it. > > Zak I am forwarding this question to the Ifeffit mailing list. This is the sort of question for which that forum was created. Please make use of it. http://cars9.uchicago.edu/iffwiki/BruceRavel/FormLetters/HelpRequest As the warning message says, "F d -3 m" is one of those space groups in the International Tables that offers two choices for the position of the origin. There is no way to correct that from the command line, so your two options are: 1. Use Artemis to generate your unit cell file and apply the shift vector given in the warning message or 2. Edit the cif file to put the Si atom at (1/8,1/8,1/8) B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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(no subject)
by Hashem Stietiya 25 Aug '08

25 Aug '08

Dr. Calvin, I appreciate your prompt reply. I will work on your suggestions and get back to you soon. Meanwhile, can you please tell what is meant by 'A Bessel window with a smoothing parameter of 4?' I read that in a couple of publications where they indicate that is used to suppress artifacts. Is the smoothing parameter the dk? Thanks again. Regards, Hashem Stietiya Louisiana State University

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asking questions effectively
by Bruce Ravel 25 Aug '08

25 Aug '08

Hi folks, When I returned from the dentist's office this afternoon, there were 2 questions on the mailing list. Both were interesting questions but neither really included enough information to definatively solve the problem. Please remember that the folks who answer questions on the maililng list can only do so effectively if you provide enough information that the problem can be reproduced on their own computers. Often, this involves attaching a small project file which demonstrates the problem to your email. B -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 My homepage: http://xafs.org/BruceRavel EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/

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Background Subtraction
by Hashem Stietiya 25 Aug '08

25 Aug '08

Dear Dr. Ravel, I am trying to optimize background removal of my spectra by setting the Rbkg to half the distance of the first shell peak. However, when I import my spectra in ATHENA, I notice that the edge step is a very large number and when converting to R space there are no well defined peaks. If I click on 'fix step', the R space becomes comprehendible and peaks appear. Do I continue using the 'fix step' and then setting Rbkg to half the distance of the first shell peak? I appreciate your help. Regards, Hashem Stietiya

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Re: [Ifeffit] Energy shift (???)
by Frommer Jakob 19 Aug '08

19 Aug '08

Hi eunsuk1986 (unfortunately you did not share your full name with us...) I had some trouble with reading your feff.inp. Nevertheless the problem of the absolute alignment of FEFF xmu and experimental data has been the subject of earlier questions. I' am citing form a list contribution of J. Rehr (Aug 3rd 2003): "The FEFF calculation of the absolute energy is not meant to be highly accurate, and errors of several eV for K-shells of large Z atoms are not unusal. Thus you did nothing wrong in the input file. To match FEFF and experiment you *always* have to shift the FEFF absolute threshold to match experiment.". There is no way (I am aware of) to tell FEFF do this absolute shift (you can and you often need to shift the position of the Fermi level though) but you can do this with every plot program. Thus you should not worry too much about the absolute energies in your xmu but a lot about relative energies (i.e. the positions of the single resonances). HTH Jakob ___________________________________________________ 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 web: http://www.ibp.ethz.ch/research/soilchemistry ________________________________ From: ifeffit-bounces(a)millenia.cars.aps.anl.gov on behalf of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: Mon 8/18/2008 09:46 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 66, Issue 9 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. Energy shift (???) ---------------------------------------------------------------------- Message: 1 Date: Mon, 18 Aug 2008 16:46:26 +0900 From: ??? <eunsuk1986(a)hotmail.com> Subject: [Ifeffit] Energy shift To: <ifeffit(a)millenia.cars.aps.anl.gov> Message-ID: <COL101-W46347AB6CA04C793B53D5FDA6E0(a)phx.gbl> Content-Type: text/plain; charset="ks_c_5601-1987" Hi everyoneI am studying XANES at Zn K-edge in ZnO nanocrystal by using FEFF8. I wrote FEFF8 as following, and got xmu.dat. I found that there was a difference between experimental data and xmu.dat (check file) for the energy. I dont understand why the energy is shifted. I wish to adjust xmu.dat in FEFF8 to my experimental dat. If someone knows how to do, please contact me. * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE name: zincite ZnO TITLE formula: ZnO TITLE sites: Zn1,O1 TITLE refer1: wyckoff, vol 1, ch III, p 111 TITLE refer2: TITLE schoen: TITLE notes1: EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 * r_scf [ l_scf n_scf ca ] SCF 5.03864 0 15 0.1 * ixc [ Vr Vi ] EXCHANGE 2 0 0*EXAFS*RPATH 9.07729 * kmax [ delta_k delta_e ] XANES 4.0 ! 0.07 0.5 * r_fms [ l_fms ] FMS 5.53864 0 * *RPATH 0.10000 * emin emax resolution LDOS -20 20 0.1 POTENTIALS * ipot z [ label l_scmt l_fms stoichiometry ] 0 30 Zn -1 -1 0 1 8 O -1 -1 1 2 30 Zn -1 -1 1 ATOMS 0.00000 0.00000 0.00000 0 Zn1 0.00000 0.00000 0.00000 2.06302 1 O1 2.06302 -1.95951 0.00000 -0.65148 1 O1 2.06497 0.97978 -1.69700 -0.65148 1 O1 2.06500 0.97978 1.69700 -0.65148 1 O1 2.06500 0.97978 -1.69700 -2.71450 2 Zn1 3.34788 0.97978 1.69700 2.71450 2 Zn1 3.34788 0.97978 1.69700 -2.71450 2 Zn1 3.34788 0.97978 -1.69700 2.71450 2 Zn1 3.34788 _________________________________________________________________ ???? ???, ???? ?? ???? ???? ??? Windows Live Hotmail! ?? ???? ???! http://www.hotmail.com <http://www.hotmail.com/>

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Energy shift
by 정은석 18 Aug '08

18 Aug '08

Hi everyoneI am studying XANES at Zn K-edge in ZnO nanocrystal by using FEFF8. I wrote FEFF8 as following, and got xmu.dat. I found that there was a difference between experimental data and xmu.dat (check file) for the energy. I dont understand why the energy is shifted. I wish to adjust xmu.dat in FEFF8 to my experimental dat. If someone knows how to do, please contact me. * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * -- * TITLE name: zincite ZnO TITLE formula: ZnO TITLE sites: Zn1,O1 TITLE refer1: wyckoff, vol 1, ch III, p 111 TITLE refer2: TITLE schoen: TITLE notes1: EDGE K S02 1.0 * pot xsph fms paths genfmt ff2chi CONTROL 1 1 1 1 1 1 PRINT 1 0 0 0 0 0 * r_scf [ l_scf n_scf ca ] SCF 5.03864 0 15 0.1 * ixc [ Vr Vi ] EXCHANGE 2 0 0*EXAFS*RPATH 9.07729 * kmax [ delta_k delta_e ] XANES 4.0 ! 0.07 0.5 * r_fms [ l_fms ] FMS 5.53864 0 * *RPATH 0.10000 * emin emax resolution LDOS -20 20 0.1 POTENTIALS * ipot z [ label l_scmt l_fms stoichiometry ] 0 30 Zn -1 -1 0 1 8 O -1 -1 1 2 30 Zn -1 -1 1 ATOMS 0.00000 0.00000 0.00000 0 Zn1 0.00000 0.00000 0.00000 2.06302 1 O1 2.06302 -1.95951 0.00000 -0.65148 1 O1 2.06497 0.97978 -1.69700 -0.65148 1 O1 2.06500 0.97978 1.69700 -0.65148 1 O1 2.06500 0.97978 -1.69700 -2.71450 2 Zn1 3.34788 0.97978 1.69700 2.71450 2 Zn1 3.34788 0.97978 1.69700 -2.71450 2 Zn1 3.34788 0.97978 -1.69700 2.71450 2 Zn1 3.34788 _________________________________________________________________ 강력해진 보안성, 아웃룩을 닮아 편리해진 기능들로 무장한 Windows Live Hotmail! 지금 로그인해 보세요! http://www.hotmail.com

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Artemis bug in new version
by van der Veen Renske 15 Aug '08

15 Aug '08

Hello! I just downloaded the new version of Ifeffit (1.2.11) and I am happy with it except for a small bug that wasn't present in the previous version. I am used to work with many different FEFF calculations for the same data set, all with the same fit model. I usually copy the path parameters from one calculation to all the others by using <right click> "Paths -> Export these path parameters... -> to SELECTED paths". Although a bit cumbersome for many paths and calculations, it worked fine in the previous version of Artemis. In the new version, it does exactly the opposite from what I want: it exports the path parameters to all the paths EXCEPT the ones I selected. Is there a chance to fix this, or does anybody know a more cunning way to copy the path parameters from one calculation to the others on a path-by-path basis? Thanks in advance! Renske Renske M. van der Veen PhD student EPFL / PSI Paul Scherrer Institut Swiss Light Source WSLA/210 5232 Villigen PSI Switzerland Phone: +41 56 310 5362 Fax: +41 56 310 3151 E-mail: renske.vanderveen(a)psi.ch Web: http://lsu.epfl.ch http://femto.web.psi.ch

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