[Ifeffit] Linear combination fitting

Dear all, I have done Ti doped ZnO EXAFS data analysis but I guess it is getting mixture structure at high concentration for example 55% Ti doped ZnO.Also I done linear combination fit , but at fitting space norm(E),ZnO weight is 0.779 and ZnTiO3 is 0.221 then I changed fitting space is chi(k

Re: [Ifeffit] Basic questions

Hi Andy, Just a few notes I'd like to add to Carlo's helpful answer: On Apr 6, 2009, at 1:27 PM, Carlo Segre wrote: > > Hi Andy: > > On Mon, 6 Apr 2009, Andy Connelly wrote: > >> >> 2. If I want to refine the degeneracy of a path can I write the >> expression "amp*N_1" in the SO2 box? (where the

Re: [Ifeffit] Ab initio calculations

Hi Luanga: YOu will need to get FEFF8 Details are available at http://leonardo.phys.washington.edu/feff/ Carlo On Mon, 6 Apr 2009, Luanga Nchari wrote: > I would like to do ab initio calculations to get a theoretical XANES spectra. > I have XYZ coordinates. > Could somebody remind me ho

Re: [Ifeffit] Basic questions

Hi Andy, I have a book chapter that details how to set the k-range for a data set. It also talks about Rbkg in detail. If you want a copy just send me an email. Cheers, Shelly > -Original Message- > From: ifeffit-boun...@millenia.cars.aps.anl.gov [mailto:ifeffit- > boun...@millenia.ca

Re: [Ifeffit] Basic questions

Hi Andy: On Mon, 6 Apr 2009, Andy Connelly wrote: > > 1. Are there any problems if I set the R-range min to the same value as Rbkg? No, but you shouldn't set it lower than Rbkg, in general. > > 2. If I want to refine the degeneracy of a path can I write the > expression "amp*N_1" in the SO2 bo

[Ifeffit] Basic questions

Some really quick basic questions. I am working with EXAFS spectra of silicate glasses at various edges (including S and Fe K edges) and I am having a really difficult time pinning down the structures. Clearly with glasses I can't always be sure of the oxygen co-ordination and so I have to refine t

[Ifeffit] Ab initio calculations

I would like to do ab initio calculations to get a theoretical XANES spectra. I have XYZ coordinates. Could somebody remind me how I can run this on my PC. Cheers, Luanga ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://mi

Re: [Ifeffit] huge S02 value ??

If the amplitudes in chi(k) are different, I would suggest that in the set with the larger amplitude the logarithm of the ratio was not taken when importing the data. Jeremy -Original Message- From: ifeffit-boun...@millenia.cars.aps.anl.gov on behalf of Frenkel, Anatoly Sent: Sun 4/5/2