- Ifeffit - millenia.cars.aps.anl.gov

Ins:[Ifeffit] Re: problems with the new version-solved
by ALAM Sher 09 Mar '04

09 Mar '04

Hi, Maybe this can be of help.... I had a problem with horae-030, which I solved.... Before when I installed horae-029 there were no problems. Please note that I am using Red Hat Linux The problem was that in directory Ifeffit under horae-030 there are files Group.pm and Path.pm, used respectively by athena and artemis....The version numbers of these did NOT coincide with those in the same files in directory /usr/lib/perl/perl_site/5. /Group.pm etc..... Thus I fixed the numbers in the above files and problem was solved..... Perhaps the problem can be conflicting verion numbers thanks sher > On Friday 05 March 2004 12:14 pm, Giuliana Aquilanti wrote: > > Hi Bruce, > > > > I am trying to get the new versions of Athena and Artemis. > > I cliccked on updater.exe but I continued having > > Athena 0.8.024 and Artemis 0.6.009. > > After I installed from zero ifeffit-1.2.5a.exe and the > > ifeffit_updater-1.1.exe but I have still the old versions. > > ...I don't understand.... > > Hi Giuliana, > > I don't think I understand either. If you have installed > ifeffit-1.2.5a.exe then the next time you run athena or artemis, the > installer should notice that you are not up to date. You certainly > are not -- I released Athena 0.8.025 and Artemis. 0.7.000 after Matt > released ifeffit-1.2.5a.exe. I was counting on the updater to do its > thing. > > However, if you are behind a firewall (which is, as I recall, the case > at ESRF), the firewall may obstruct the updater program. > > I don't know the solution to that problem, but I have taken the > liberty of CCing this to the mailing list. Perhaps someone else will > have some wisdom to share.... > > B > > > -- > Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu > Code 6134, Building 3, Room 405 > Naval Research Laboratory phone: (1) 202 767 2268 > Washington DC 20375, USA fax: (1) 202 767 4642 > > NRL Synchrotron Radiation Consortium (NRL-SRC) > Beamlines X11a, X11b, X23b > National Synchrotron Light Source > Brookhaven National Laboratory, Upton, NY 11973 > > My homepage: http://feff.phys.washington.edu/~ravel > EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/ > > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

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Re: problems with the new version
by Bruce Ravel 05 Mar '04

05 Mar '04

On Friday 05 March 2004 12:14 pm, Giuliana Aquilanti wrote: > Hi Bruce, > > I am trying to get the new versions of Athena and Artemis. > I cliccked on updater.exe but I continued having > Athena 0.8.024 and Artemis 0.6.009. > After I installed from zero ifeffit-1.2.5a.exe and the > ifeffit_updater-1.1.exe but I have still the old versions. > ...I don't understand.... Hi Giuliana, I don't think I understand either. If you have installed ifeffit-1.2.5a.exe then the next time you run athena or artemis, the installer should notice that you are not up to date. You certainly are not -- I released Athena 0.8.025 and Artemis. 0.7.000 after Matt released ifeffit-1.2.5a.exe. I was counting on the updater to do its thing. However, if you are behind a firewall (which is, as I recall, the case at ESRF), the firewall may obstruct the updater program. I don't know the solution to that problem, but I have taken the liberty of CCing this to the mailing list. Perhaps someone else will have some wisdom to share.... B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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Chi^2-Map question
by Norbert Weiher 04 Mar '04

04 Mar '04

Dear Friends, maybe some of you remember that I was implementing a chi^2 mapping algorithm using the IFEFFIT library. This is working now, and for the data analysis of the maps I would like to ask your opinion on the following problem: I want to check with chi^2 maps if I can separate 2 shells, e.g. if a peak is comprising two O shells or only one. For this I take the one-shell fit, half the coordination number and then vary the distance of the shells against each other (all other values taking from the best single shell fit). If I find two contributions, I should see 2 mirror-symmetric minima centered at the corresponding DR values, e.g. (0,-0.1) and (-0.1,0) if I work with the same reference. These minima are separated by a saddle point which is more or less pronounced. In the case of some Fe complexes I simulated, it is clearly visible, while for my gold oxides, it is hardly seen but still there. If I take a system where I know there IS only one shell (e.g. Au metal) and do the map, I find no saddle point and correspondingly no 2 minima. Does anyone know a relation between the height of a saddle point and the physical significance of the map? I would be glad to learn more about, but the statistic books I know don't deal with such a problem (and I am chemist and not a mathematician)... If you need an example, I can send you two slides of a recent talk which explain this problem more in detail - just drop me a mail. Cheers, Norbert -- Dr. rer. nat. Norbert Weiher (weiher(a)chem.ethz.ch) Institute for Chemical and Bioengineering - ETH Hönggerberg HCI E 117 - 8093 Zürich - Phone: +41 1 63 3 48 32

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RE: XAFS 12
by Wojciech Gawelda 04 Mar '04

04 Mar '04

Hi Bruce, I wondered about the same thing but it seems like editors of Physica Scripta are very reluctant to say anything. I tried repeatedly to send e-mails to them asking about any approximation when the topical issue on XAFS 12 will come out but I got no response. So it seems like we have to patiently wait and check their web site from time to time. I know it doesn't sound great... Greetings, Wojciech Gawelda ********************************************************************* Wojciech Gawelda Laboratoire de Spectroscopie Ultrarapide (LSU) Institut des Sciences et Ingénierie Chimiques (ISIC), Faculté des Sciences de Base (SB-BSP) Ecole Polytechnique Fédérale de Lausanne (EPFL) CH-1015 Lausanne-Dorigny, Switzerland Tel.: +41 (21) 693 0452 Fax.: +41 (21) 693 0422 E-mail: wojciech.gawelda(a)epfl.ch WWW: http://lsu.epfl.ch ********************************************************************* -----Original Message----- From: ifeffit-bounces(a)millenia.cars.aps.anl.gov [mailto:ifeffit-bounces@millenia.cars.aps.anl.gov] On Behalf Of ifeffit-request(a)millenia.cars.aps.anl.gov Sent: mercredi, 3. mars 2004 19:00 To: ifeffit(a)millenia.cars.aps.anl.gov Subject: Ifeffit Digest, Vol 13, Issue 3 Send Ifeffit mailing list submissions to ifeffit(a)millenia.cars.aps.anl.gov To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request(a)millenia.cars.aps.anl.gov You can reach the person managing the list at ifeffit-owner(a)millenia.cars.aps.anl.gov When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..." Today's Topics: 1. references for fluorescence corrections (Grant Bunker) 2. XAFS12 (Bruce Ravel) 3. Chi^2-Map question (Norbert Weiher) ---------------------------------------------------------------------- Message: 1 Date: Tue, 2 Mar 2004 22:21:17 -0600 (CST) From: Grant Bunker <bunker(a)biocat1.phys.iit.edu> Subject: [Ifeffit] references for fluorescence corrections To: ifeffit(a)millenia.cars.aps.anl.gov Message-ID: <Pine.LNX.4.44.0403022219160.32516-100000(a)biocat1.phys.iit.edu> Content-Type: TEXT/PLAIN; charset=US-ASCII Greetings, All - I'll make another effort to get this by the ANL Spam filters. A references for fluorescence corrections can be found in Booth and Bridge's paper http://xxx.lanl.gov/abs/cond-mat/0306252 they have refs to earlier work also. thanks - grant On Tue, 2 Mar 2004 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: question about S02 (passive electron reduction factor) > (Matt Newville) > 2. *****SPAM***** references for self-absorption correction > (Grant Bunker) > 3. Correlations (Scott Calvin) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 1 Mar 2004 12:16:38 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] question about S02 (passive electron reduction > factor) > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.44.0403011211200.10753-100000(a)millenia.cars.aps.anl.gov> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Scott, > > First, I'm not sure how your message got tagged as Spam by Argonne's > SpamAssassin (words or phrases selling drugs??? huh???), but that > happens well before I can do anything about it. I've forwarded this > message on as a false positive for spam. For better archiving, I > also included the full message you sent below. > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the > > anomalous S02...so I should have said that Yu-Chuan should check the > > uncertainty of the S02 parameter. If it is very large (say 0.8), then > > Ifeffit is in effect reporting that it cannot determine S02 well for some > > reason. At that point, I think it is helpful to see if there is a high > > correlation, since that may give a clue as to the reason for the large > > uncertainty. > > Knowing the correlations always helps. And stating a best-fit value > without an uncertainty is dangerous (one might take an implicit > uncertainty, which may not be what you mean). > > This is probably a bit off-topic from the original question (where > I'd guess self-absorption to be the main issue,....), but let's > consider typical fit results: S02= 0.9 +/- 0.1, sigma2= 0.015 +/- > 0.005, and a correlation between S02 and sigma2 C_S02_sigma2= +0.90. > One could conclude from these that a true value of S02= 1.0 was > reasonable. But in order to get to S02= 1.0, sigma2 has to go up to > ~= 0.019 (~= sigma2_best + C_S02_sigma2 * delta_sigma2). S02= 0.80 > is also reasonable, but this implies sigma2 would drop to around > 0.011. The correlation means that, although having either S02= 0.80 > OR sigma2= 0.020 would be reasonable,t having both S02= 0.80 AND > sigma2= 0.020 is much less likely. > > The correlation by itself says nothing about the likelihood of > having a true value for S02 of, say, 0.5. There is a chance this > can happen, but it's small because the uncertainty in S02 is 0.1. > The correlation simply tells you how sigma2 would respond if S02 > were 0.5, but nothing more. > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, > > particularly when they are between parameters that do not routinely show > > high correlations. What is the reason for this suggestion? I'm not > > criticizing it...just looking for the rationale. > > It's hard to speak for the IXS, but I'd say that correlations are > recommended to be reported because they're important statistics. The > correlations, along with the best-fit values and uncertainties, help > more fully describe the range of plausible results. > > It's generally well-known that the parameters (S02,sigma2) and > (E0,R) are highly correlated for a single shell of a single data > set, and the implications of these are generally understood, I > think. Sometimes other variables are correlated, and some people > even do complex fits with multiple data sets or generalized > variables that are not the simple XAFS parameters ;). In these > cases, it may not be obvious how the variables are correlated. I > think the IXS committee was concerned about this, and so recommended > reporting correlations in such cases. That seems sensible to me. > > --Matt > > > > On Sat, 28 Feb 2004, Scott Calvin wrote: > > > > Matt, > > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the anomalous > > S02...so I should have said that Yu-Chuan should check the uncertainty of > > the S02 parameter. If it is very large (say 0.8), then Ifeffit is in effect > > reporting that it cannot determine S02 well for some reason. At that point, > > I think it is helpful to see if there is a high correlation, since that may > > give a clue as to the reason for the large uncertainty. > > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, particularly > > when they are between parameters that do not routinely show high > > correlations. What is the reason for this suggestion? I'm not criticizing > > it...just looking for th erationale. > > > > --Scott Calvin > > Sarah Lawrence College > > > > > ------------------------------ > > Message: 2 > Date: Mon, 1 Mar 2004 13:53:53 -0600 (CST) > From: Grant Bunker <bunker(a)biocat1.phys.iit.edu> > Subject: [Ifeffit] *****SPAM***** references for self-absorption > correction > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <Pine.LNX.4.44.0403011343220.6220-100000(a)biocat1.phys.iit.edu> > Content-Type: text/plain; charset="us-ascii" > > -------------------- Start SpamAssassin results ---------------------- > Content analysis details: (7.1 hits, 5.6 required) > -4.9 BAYES_00 BODY: Bayesian spam probability is 0 to 1% > [score: 0.0000] > 6.0 PORN_4 URI: URL uses words/phrases which indicate porn > 6.0 DRUGS_APS BODY: Words and phrases selling drugs > > -------------------- End of SpamAssassin results --------------------- > > >

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XAFS12
by Bruce Ravel 03 Mar '04

03 Mar '04

Hi folks! Does anyone have any information on when the volume of Physica Scripta containing the proceedings of the last XAFS conference will be published? Is there at least a volume number yet? Thanks, B -- Bruce Ravel ----------------------------------- ravel(a)phys.washington.edu Code 6134, Building 3, Room 405 Naval Research Laboratory phone: (1) 202 767 2268 Washington DC 20375, USA fax: (1) 202 767 4642 NRL Synchrotron Radiation Consortium (NRL-SRC) Beamlines X11a, X11b, X23b National Synchrotron Light Source Brookhaven National Laboratory, Upton, NY 11973 My homepage: http://feff.phys.washington.edu/~ravel EXAFS software: http://feff.phys.washington.edu/~ravel/software/exafs/

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references for fluorescence corrections
by Grant Bunker 02 Mar '04

02 Mar '04

Greetings, All - I'll make another effort to get this by the ANL Spam filters. A references for fluorescence corrections can be found in Booth and Bridge's paper http://xxx.lanl.gov/abs/cond-mat/0306252 they have refs to earlier work also. thanks - grant On Tue, 2 Mar 2004 ifeffit-request(a)millenia.cars.aps.anl.gov wrote: > Send Ifeffit mailing list submissions to > ifeffit(a)millenia.cars.aps.anl.gov > > To subscribe or unsubscribe via the World Wide Web, visit > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > or, via email, send a message with subject or body 'help' to > ifeffit-request(a)millenia.cars.aps.anl.gov > > You can reach the person managing the list at > ifeffit-owner(a)millenia.cars.aps.anl.gov > > When replying, please edit your Subject line so it is more specific > than "Re: Contents of Ifeffit digest..." > > > Today's Topics: > > 1. Re: question about S02 (passive electron reduction factor) > (Matt Newville) > 2. *****SPAM***** references for self-absorption correction > (Grant Bunker) > 3. Correlations (Scott Calvin) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 1 Mar 2004 12:16:38 -0600 (CST) > From: Matt Newville <newville(a)cars.uchicago.edu> > Subject: Re: [Ifeffit] question about S02 (passive electron reduction > factor) > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: > <Pine.LNX.4.44.0403011211200.10753-100000(a)millenia.cars.aps.anl.gov> > Content-Type: TEXT/PLAIN; charset=US-ASCII > > Hi Scott, > > First, I'm not sure how your message got tagged as Spam by Argonne's > SpamAssassin (words or phrases selling drugs??? huh???), but that > happens well before I can do anything about it. I've forwarded this > message on as a false positive for spam. For better archiving, I > also included the full message you sent below. > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the > > anomalous S02...so I should have said that Yu-Chuan should check the > > uncertainty of the S02 parameter. If it is very large (say 0.8), then > > Ifeffit is in effect reporting that it cannot determine S02 well for some > > reason. At that point, I think it is helpful to see if there is a high > > correlation, since that may give a clue as to the reason for the large > > uncertainty. > > Knowing the correlations always helps. And stating a best-fit value > without an uncertainty is dangerous (one might take an implicit > uncertainty, which may not be what you mean). > > This is probably a bit off-topic from the original question (where > I'd guess self-absorption to be the main issue,....), but let's > consider typical fit results: S02= 0.9 +/- 0.1, sigma2= 0.015 +/- > 0.005, and a correlation between S02 and sigma2 C_S02_sigma2= +0.90. > One could conclude from these that a true value of S02= 1.0 was > reasonable. But in order to get to S02= 1.0, sigma2 has to go up to > ~= 0.019 (~= sigma2_best + C_S02_sigma2 * delta_sigma2). S02= 0.80 > is also reasonable, but this implies sigma2 would drop to around > 0.011. The correlation means that, although having either S02= 0.80 > OR sigma2= 0.020 would be reasonable,t having both S02= 0.80 AND > sigma2= 0.020 is much less likely. > > The correlation by itself says nothing about the likelihood of > having a true value for S02 of, say, 0.5. There is a chance this > can happen, but it's small because the uncertainty in S02 is 0.1. > The correlation simply tells you how sigma2 would respond if S02 > were 0.5, but nothing more. > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, > > particularly when they are between parameters that do not routinely show > > high correlations. What is the reason for this suggestion? I'm not > > criticizing it...just looking for the rationale. > > It's hard to speak for the IXS, but I'd say that correlations are > recommended to be reported because they're important statistics. The > correlations, along with the best-fit values and uncertainties, help > more fully describe the range of plausible results. > > It's generally well-known that the parameters (S02,sigma2) and > (E0,R) are highly correlated for a single shell of a single data > set, and the implications of these are generally understood, I > think. Sometimes other variables are correlated, and some people > even do complex fits with multiple data sets or generalized > variables that are not the simple XAFS parameters ;). In these > cases, it may not be obvious how the variables are correlated. I > think the IXS committee was concerned about this, and so recommended > reporting correlations in such cases. That seems sensible to me. > > --Matt > > > > On Sat, 28 Feb 2004, Scott Calvin wrote: > > > > Matt, > > > > Good point. It is much more straightforward to check the uncertainty than > > the correlation to determine if that could be responsible for the anomalous > > S02...so I should have said that Yu-Chuan should check the uncertainty of > > the S02 parameter. If it is very large (say 0.8), then Ifeffit is in effect > > reporting that it cannot determine S02 well for some reason. At that point, > > I think it is helpful to see if there is a high correlation, since that may > > give a clue as to the reason for the large uncertainty. > > > > So this brings up a (possibly contentious) point. In their reporting > > recommendations, the IXS suggests reporting high correlations, particularly > > when they are between parameters that do not routinely show high > > correlations. What is the reason for this suggestion? I'm not criticizing > > it...just looking for th erationale. > > > > --Scott Calvin > > Sarah Lawrence College > > > > > ------------------------------ > > Message: 2 > Date: Mon, 1 Mar 2004 13:53:53 -0600 (CST) > From: Grant Bunker <bunker(a)biocat1.phys.iit.edu> > Subject: [Ifeffit] *****SPAM***** references for self-absorption > correction > To: ifeffit(a)millenia.cars.aps.anl.gov > Message-ID: > <Pine.LNX.4.44.0403011343220.6220-100000(a)biocat1.phys.iit.edu> > Content-Type: text/plain; charset="us-ascii" > > -------------------- Start SpamAssassin results ---------------------- > Content analysis details: (7.1 hits, 5.6 required) > -4.9 BAYES_00 BODY: Bayesian spam probability is 0 to 1% > [score: 0.0000] > 6.0 PORN_4 URI: URL uses words/phrases which indicate porn > 6.0 DRUGS_APS BODY: Words and phrases selling drugs > > -------------------- End of SpamAssassin results --------------------- > > >

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Correlations
by Scott Calvin 01 Mar '04

01 Mar '04

Thanks, Matt. That clarifies a few things...in particular, I found the example you gave (quoted below) to be quite helpful. --Scott Calvin Sarah Lawrence College At 12:16 PM 3/1/2004 -0600, you wrote: >This is probably a bit off-topic from the original question (where >I'd guess self-absorption to be the main issue,....), but let's >consider typical fit results: S02= 0.9 +/- 0.1, sigma2= 0.015 +/- >0.005, and a correlation between S02 and sigma2 C_S02_sigma2= +0.90. >One could conclude from these that a true value of S02= 1.0 was >reasonable. But in order to get to S02= 1.0, sigma2 has to go up to >~= 0.019 (~= sigma2_best + C_S02_sigma2 * delta_sigma2). S02= 0.80 >is also reasonable, but this implies sigma2 would drop to around >0.011. The correlation means that, although having either S02= 0.80 >OR sigma2= 0.020 would be reasonable,t having both S02= 0.80 AND >sigma2= 0.020 is much less likely. >> >--Matt > >

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*****SPAM***** references for self-absorption correction
by Grant Bunker 01 Mar '04

01 Mar '04

-------------------- Start SpamAssassin results ---------------------- Content analysis details: (7.1 hits, 5.6 required) -4.9 BAYES_00 BODY: Bayesian spam probability is 0 to 1% [score: 0.0000] 6.0 PORN_4 URI: URL uses words/phrases which indicate porn 6.0 DRUGS_APS BODY: Words and phrases selling drugs -------------------- End of SpamAssassin results ---------------------

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question about S02 (passive electron reduction factor)
by hsnuboy 01 Mar '04

01 Mar '04

Dear Ifeffit folks, This is Yu-Chuan. I am now trying to fit my sample, magnesium orthovanadate. I try to follow Bruce's Cu example and Scott's ZnO example steps and I found a problem come to my fitting. At the beginning of the fitting, the S02(amp) are far away from 0.9 (just about 0.3). It's much different than Bruce's and Scott's examples. For Cu and ZnO examples, the fitting results of amp are close to 0.9 at the beginning even if you set just four parameters (guess:amp, e0, delr, and ss). Also, John have said that the S02 value should be around 0.9. That's why I am wondering if there is anything wrong with my data processing? Does anyone happen to have this kind of problem? Thank you for your help. Good day Yu-Chuan

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RE: [Ifeffit] question about S02 (passive electron reduction factor)
by hsnuboy 29 Feb '04

29 Feb '04

Scott, Bruce, Matt, Kelly, Grant and all, Thank you for your advice. I am really appreciate that.I think I have to give more detail about my analysis results and make it more clear. 1. I took the fluorescence spectrum. 2. I checked the pre-edge and post-edge lines and they looked reasonable. 3. I took the three first shell paths(Vanadium-Oxide) to fit the data. and I set amp, e0, delr, ss for the variables. 4. The degeneracy of the paths are the same as calculated by FEFF6 5. the following results amp = 0.316 +/- 0.108 e0 = 5.053 +/- 4.321 delr= 0.003 +/- 0.025 ss = -0.003 +/- 0.004 6. the correlations between amp and ss =0.88 e0 and delr = 0.86 I don't know if any other information can help to solve this problem. Thank you for your help. By the way, Grant, the papaer you mentioned, is that from " J. J. Rehr, C. H. Booth, F. Bridges, and S.I. Zabinsky, Physical review B, 49,12347, 1994"? Or other else? Can you give me more detail about that? Good day Yu-Chuan

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