[Ifeffit] problem with E0 (enot) parameters

Sat Jun 20 09:50:38 CDT 2009

As Anatoly mentioned, feff6 overestimates e0 (the Fermi energy). This 
is at least partially due to the use of overlapped atomic potential. The 
problem is fixed when the self-consistent potentials are used in feff8. If 
no self-consistency is used, I believe feff6 and feff8 give very similar 
results.
Josh
> From: "Frenkel, Anatoly" <frenkel at bnl.gov>
> Subject: Re: [Ifeffit] problem with E0 (enot) parameters
> To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>,
> 	"XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
> Message-ID:
> 	<CCBF39F82283424BBB90EA208CD9DE80EBB710 at exchangemb5.bnl.gov>
> Content-Type: text/plain;	charset="iso-8859-1"
>
> Just a comment, to add some sanity in this discussion:
>
> FEFF6 is overestimating delta E0 for Pt and a few other metals. I 
> forgot the reason but it could be the cause of a problem.
> I think FEFF8 is doing a better job. Fortunately - and it was checked - 
> no other problems occur, just E0 values change, when one usees FEFF8 
> instead of FEFF6 in most cases. >
> Anatoly
>
>
> ________________________________
>
> From: ifeffit-bounces at millenia.cars.aps.anl.gov on behalf of Kropf, Arthur Jeremy
> Sent: Fri 6/19/2009 3:41 PM
> To: XAFS Analysis using Ifeffit
> Subject: Re: [Ifeffit] problem with E0 (enot) parameters
>
>
>
> With the very strong white lines at the L3 edges of oxidized Pt, W, Ir,
> etc., there is no reason to assume that Eo is on the lower energy side
> of the peak.
>
> Jeremy Kropf
>
>> -----Original Message-----
>> From: ifeffit-bounces at millenia.cars.aps.anl.gov
>> [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf
>> Of Zajac, Dariusz A.
>> Sent: Friday, June 19, 2009 9:45 AM
>> To: XAFS Analysis using Ifeffit
>> Subject: Re: [Ifeffit] problem with E0 (enot) parameters
>>
>> 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
>>>>
>>>
>>> _______________________________________________
>>> Ifeffit mailing list
>>> Ifeffit at millenia.cars.aps.anl.gov
>>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>>>
>>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
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>
>
>
>
>
> ------------------------------
>
> Message: 3
> Date: Sat, 20 Jun 2009 10:37:09 +0200
> From: "Zajac, Dariusz A." <dariusz.zajac at desy.de>
> Subject: [Ifeffit] ODP:  problem with E0 (enot) parameters
> To: "XAFS Analysis using Ifeffit" <ifeffit at millenia.cars.aps.anl.gov>
> Message-ID: <35E004AD6290A7438FCA34BBF325F4160C57F8 at ADXV2.win.desy.de>
> Content-Type: text/plain;	charset="iso-8859-2"
>
> Dear Jeremy,
> thanks for your reply. This fits to my results and to my "feeling", but is any physical meaning behind it?
> cheers
> darek
>
>
>
> -----Wiadomo?? oryginalna-----
> Od: ifeffit-bounces at millenia.cars.aps.anl.gov w imieniu Kropf, Arthur Jeremy
> Wys?ano: Pt 2009-06-19 21:41
> Do: XAFS Analysis using Ifeffit
> Temat: Re: [Ifeffit] problem with E0 (enot) parameters
>
> With the very strong white lines at the L3 edges of oxidized Pt, W, Ir,
> etc., there is no reason to assume that Eo is on the lower energy side
> of the peak.
>
> Jeremy Kropf
>
>> -----Original Message-----
>> From: ifeffit-bounces at millenia.cars.aps.anl.gov
>> [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf
>> Of Zajac, Dariusz A.
>> Sent: Friday, June 19, 2009 9:45 AM
>> To: XAFS Analysis using Ifeffit
>> Subject: Re: [Ifeffit] problem with E0 (enot) parameters
>>
>> 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
>>>>
>>>
>>> _______________________________________________
>>> Ifeffit mailing list
>>> Ifeffit at millenia.cars.aps.anl.gov
>>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>>>
>>
>
> _______________________________________________
> Ifeffit mailing list
> Ifeffit at millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>
>
>
>
> ------------------------------
>
> Message: 4
> Date: Sat, 20 Jun 2009 12:44:34 +0200
> From: Stefan Mangold <stefan.mangold at iss.fzk.de>
> Subject: Re: [Ifeffit] problem with E0 (enot) parameters
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Message-ID: <6F3358E1-7C2C-4FA2-B3B3-AD9FF7B0C5F3 at iss.fzk.de>
> Content-Type: text/plain; charset="iso-8859-1"
>
> 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
>>
>>> -----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
>>>>
>>>
>>> _______________________________________________
>>> Ifeffit mailing list
>>> 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 f?r Synchrotronstrahlung
> Forschungszentrum Karlsruhe
> Tel.: +49-7247-826073
>
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