Re: [Ifeffit] Interatomic distances from feff paths

2010-09-30 Thread shelly Kelly
Hi elsa, You can open the cif file with a text editor and check the parameters in the atoms page against what you find in the cif file. Sometimes a shift vector is needed. Check the messages in artemis for the possible values to try. If none of these work. Try sending us the cif file. Good lu

[Ifeffit] Interatomic distances from feff paths

2010-09-30 Thread Elsa E. Sileo
I am trying to use the following CIF files to generate the feff path at the As edge: 1- 'Iron(III) arsenate(V) dihydrate', Scorodite, H4 As Fe O6'; space group P c a b; number 61; orthorhombic and 2. Iron(III) tris(dihydrogenarsenate) pentahydrate Kaatialaite, Fe (H2 As O4)3 (H2 O)5, P 1

Re: [Ifeffit] Ifeffit Digest, Vol 91, Issue 30

2010-09-30 Thread Elsa E. Sileo
Thanks Matt, now I realize that I can directly change de Eo in the Athena window, Elsa At 14:00 30/09/2010, you wrote: Send Ifeffit mailing list submissions to ifeffit@millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.a

Re: [Ifeffit] Ifeffit Digest, Vol 91, Issue 28

2010-09-30 Thread Shelly Kelly
Hi Elsa: As Matt suggested, you want to change E0 in Athena to produce a new chi(k) spectrum. You can read the theoretical chi(k) spectrum that you made with E0=0 into Athena, adjust E0 for the measurement, and then plot in k the data and theory to see them match at low k. I encourage you to pok

Re: [Ifeffit] Ifeffit Digest, Vol 91, Issue 28

2010-09-30 Thread Matt Newville
Hi Elsa, On Thu, Sep 30, 2010 at 10:33 AM, Elsa Sileo wrote: > > Dear Matt, > > I have to perform EXAFS analysis, and when I tried to fit the first > shell, I found deltaE0 values of about 8 eV. Following the paper of > Kelly et al (Analysis of soils and minerals using X-ray absorption > spectros

Re: [Ifeffit] Ifeffit Digest, Vol 91, Issue 28

2010-09-30 Thread Frenkel, Anatoly
It is because you made delta E0=0, but the fit gave you delta E0=8. Since the fit agrees with the data in k-space at low wavenumbers (I assume), then the signal with delta E0=0 should not, and vice versa. Anatoly From: ifeffit-boun...@millenia.cars.aps.anl.gov

Re: [Ifeffit] Ifeffit Digest, Vol 91, Issue 28

2010-09-30 Thread Elsa Sileo
Dear Matt,   I have to perform EXAFS analysis, and when I tried to fit the first shell, I found deltaE0 values of about 8 eV. Following the paper of Kelly et al (Analysis of soils and minerals using X-ray absorption spectroscopy. In Methods of soil analysis, Part 5: Mineralogical methods; 2008;

[Ifeffit] EXAFS spectrum of Fe foil (fcc)

2010-09-30 Thread KONG Quingyu
Dear All, Does anyone has an EXAFS spectrum of gama Fe foil, or Fe foil spectrum measured at high temperature (more than 1000 degree). If you have this measurement, would you please send me a copy of the data. I would like to compare with our recent measured EXAFS spectrum. Thanks a lot in adv