[Ifeffit] ODP: problem with E0 (enot) parameters

I appologize, first and last time... cheers darek -----Wiadomość oryginalna----- Od: ifeffit-bounces@millenia.cars.aps.anl.gov w imieniu Stefan Mangold Wysłano: So 2009-06-20 12:44 Do: XAFS Analysis using Ifeffit Temat: Re: [Ifeffit] problem with E0 (enot) parameters Please do not attach 10 Mb of data on your Mails. Just send an Link to an Web-space with your e-mail. People can then download the stuff if needed. Best regards Stefan Am 19.06.2009 um 16:44 schrieb Zajac, Dariusz A.:

Hi Scott, I am afraid that E0 jumps over the edge - see bmp's in the attachment (files with enot_12 means E0=12...). Hovewer 12 eV is still less than k=3 (the starting k value). Can it influence? I did also once more fit with R from 1.7 to 4A. Fits of first 2 peaks are identical - you can see in the attachment too... I hope you and anyone from the mailing list don't mind that I am attaching so many files...

cheers darek

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-----Original Message----- From: ifeffit-bounces@millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of Scott Calvin Sent: Friday, June 19, 2009 2:49 PM To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] problem with E0 (enot) parameters

Hi Darek,

OK, so if the K, H, and O don't affect the fit much for the C and N, and the K, H, and O are returning nonsensical values, then a logical possibility is that the E0's for C and N are correct. If you add 12 eV to the E0 you chose in Athena, where in the spectrum does it fall? Is it still before the white line? If so, it seems to me you don't have a problem. If not, then we have to ponder further.

--Scott Calvin Sarah Lawrence College

On Jun 19, 2009, at 8:28 AM, Zajac, Dariusz A. wrote:

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Hi Scott, look also at H and O, but for me and for this fit important are only W-C and W-C-N bondings. This sample is an reference sample for other cyano-brigded networks. So you suggest to focuse on K ions? how can it help with first 2 peaks? K is at ~5A. I have analysed in larger R space only to see how the spectrum behave. contribution from K, O etc. at k highers than 5A is for me too low to analyse it resonable for such compound. I have attached in the previus post the last version of results. Anyway, enots for C and N do not change if I am enlarging R region (when I am including next paths, also for K). about material I am quite sure ;) and crystal structure is from literature

in the attachment you will find bmp file of the fit: data, fit, bkg and K path. fitting ranges k(3-15) R(1.7-6) dk 2 dr 0.5, phase correction - first C

cheers darek

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< K4W (CN )8_enot_12 .bmp

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< K4W (CN )8_enot_0.bmp><mime- attachment.txt>

-- Dr. Stefan Mangold Institut für Synchrotronstrahlung Forschungszentrum Karlsruhe Tel.: +49-7247-826073