Re: [Ifeffit] Fitting procedure

Hi, Perhaps I am misunderstanding something here. It sounded like the original problem was that SO2 was too high/low for some shells. It also sounded like the solution was then to fit each shell separately with its own set of parameters; SO2, dr, sigma-squared. I don't think that is what Matt

Re: [Ifeffit] Fw: Re: Fit XANES spectra using Athena

Hi Jenny, I understand the difference between peak fitting and linear combination fitting. It is like, If I don't know anything about my sample, peak fitting should be used. If I know the components of my sample, I can use linear combination. That is why I use peak fitting

Re: [Ifeffit] Ifeffit Digest, Vol 67, Issue 12

Hi, Khalid, Syed wrote: That is correct: It is a QEXAFS scan of Ni foil as a function of time. Please see the data attached as a .txt file. The first column is time, second I0, and third It. I can plot this in Athena, time appears at energy axis. I can set the first derivative to 8333.0 eV

Re: [Ifeffit] Ifeffit Digest, Vol 67, Issue 12

Hi, As I said in my post, I was assuming a linear relationship. I should add that I completely agree with everything that Matt has said. I also find it a little odd that you don't already get the data in energy from the monochromator or from the software used to run it. You need that time-energy

Re: [Ifeffit] Bugs in Athena under Windows

for checking this. Timna ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit -- -- M. Adam Webb, Ph.D., MCIC HASYLAB at DESY

Re: [Ifeffit] substructure of FEFF

-- -- M. Adam Webb, Ph.D., MCIC HASYLAB at DESY Notkestrasse 85 D-22607 Hamburg Germany Phone: +49 40 8998-1994, Fax: +49 40 8998-2787 E-mail: [EMAIL PROTECTED

Re: [Ifeffit] feff8.4 LDOS number of energy points

-- -- M. Adam Webb, Ph.D., MCIC HASYLAB at DESY Notkestrasse 85 D-22607 Hamburg Germany Phone: +49 40 8998-1994, Fax: +49 40 8998-2787

[Ifeffit] Compiling Feff 8.4 on Linux

: gfortran -O2 -o feff84 feff84.f Has anyone seen this sort of thing? Or compiled Feff 8.4 with gfortran? I did the same with feff 8.1 and it compiled and ran correctly. Cheers, Adam -- -- Dr. M. Adam Webb HASYLAB at DESY Notkestrasse 85 D

Re: [Ifeffit] Compiling Feff 8.4 on Linux

Hi, With G95 I get the same problem although I could also get a bit of a traceback. At line 47994 of file feff84.f (Unit 3 pot.bin) Traceback: (Innermost first) Called from line 7894 of file feff84.f Called from line 96 of file feff84.f Fortran runtime error: Bad value during integer