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

Zajac, Dariusz A. dariusz.zajac at desy.de
Sat Jun 20 09:37:10 CDT 2009

I appologize,
first and last time... 

-----Wiadomość oryginalna-----
Od: ifeffit-bounces at 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  

Best regards


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
>> -----Original Message-----
>> From: ifeffit-bounces at millenia.cars.aps.anl.gov
>> [mailto:ifeffit-bounces at 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:
>>> 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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>> Ifeffit at millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> < 
> K4W 
> (CN 
> )8_enot_12 
> .bmp 
> > 
> < 
> K4W 
> (CN 
> )8_enot_0.bmp><K4WCN8_b.apj><K4W(CN)8_2.bmp><K4W(CN)8_2q.bmp><mime- 
> attachment.txt>

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

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