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

Problems Running Athena, Artemis and Hephaestus on P.C. with Windows 7 Enterprise Operating System
by Johnson, Mark 31 May '16

31 May '16

Dear XAS Colleagues, I recently had to give up my Windows XP operating system and begin using Windows 7, the Enterprise version (I work for the U.S. Government). So I downloaded and installed the software, but when I try to launch them I see the software Icon briefly, but it does not launch. Digging around I found the following error logs below. Does anyone have any advice on how to proceed? My PC does have 16 Mb of RAM. Could that be the problem? Any suggestions would be appreciated. Thanks! MGJ ========================================================================== From: Dathena.log BEGIN failed--compilation aborted at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter.pm line 54. Compilation failed in require at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Athena.pm line 24. BEGIN failed--compilation aborted at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Athena.pm line 24. Compilation failed in require at C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\site\bin\dathena.bat line 43. BEGIN failed--compilation aborted at C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\site\bin\dathena.bat line 43. Started at 2016-05-26T12:28:22 Win7Enterprise (64-bit) Service Pack 1 Service Pack 16176012102561 PATH is: C:\Windows\system32;C:\Windows;C:\Windows\System32\Wbem;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\c\bin;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\site\bin;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\bin;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\c\bin\gnuplot\bin perl version: v5.18.2 backend: ifeffit @INC: C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/vendor/lib C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/lib . Can't load 'C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/auto/Ifeffit/Ifeffit.dll' for module Ifeffit: load_file:Invalid access to memory location at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/lib/DynaLoader.pm line 190. at (eval 18) line 1. Compilation failed in require at (eval 18) line 1. BEGIN failed--compilation aborted at (eval 18) line 1. ============================================================================================= >From dartemis.log BEGIN failed--compilation aborted at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter.pm line 54. Compilation failed in require at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Artemis.pm line 26. BEGIN failed--compilation aborted at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/Demeter/UI/Artemis.pm line 26. Compilation failed in require at C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\site\bin\dartemis.bat line 42. BEGIN failed--compilation aborted at C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\site\bin\dartemis.bat line 42. Started at 2016-05-26T12:30:29 Win7Enterprise (64-bit) Service Pack 1 Service Pack 16176012102561 PATH is: C:\Windows\system32;C:\Windows;C:\Windows\System32\Wbem;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\c\bin;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\site\bin;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\perl\bin;C:\Users\spodosol1\AppData\Roaming\DemeterPerl\c\bin\gnuplot\bin perl version: v5.18.2 backend: ifeffit @INC: C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/MSWin32-x64-multi-thread C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/vendor/lib C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/lib . Can't load 'C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/site/lib/auto/Ifeffit/Ifeffit.dll' for module Ifeffit: load_file:Invalid access to memory location at C:/Users/spodosol1/AppData/Roaming/DemeterPerl/perl/lib/DynaLoader.pm line 190. at (eval 18) line 1. Compilation failed in require at (eval 18) line 1. BEGIN failed--compilation aborted at (eval 18) line 1.

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Re: [Ifeffit] Difference spectra- Ifeffit Digest, Vol 159, Issue 21
by sb2c08＠gmail.com 31 May '16

31 May '16

I am familiar with the software and apologies I did mean Artemis in terms of fitting and understand that there is no pump probe button. To be clearer, can I make the excited state and ground state models in Artemis, take the data and difference (which can be done in Athena) and use that as a direct comparison, perhaps as you would with XANES data? I understand my data but I do not understand the best method to try get at least a first shell fit from the EXAFS region, collected by taking the difference of the ground state from the excited state, and can this be done in anyway via Artemis through some data analysis. > On 31 May 2016, at 14:07, 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. Difference spectra (sb2c08(a)gmail.com) > 2. Re: Difference spectra (Bruce Ravel) > 3. Re: Regarding time resolved XAS (Bruce Ravel) > 4. Atoms on the WEB (alessandro longo) > 5. Re: Atoms on the WEB (Bruce Ravel) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 30 May 2016 18:25:21 +0100 > From: sb2c08(a)gmail.com > To: ifeffit(a)millenia.cars.aps.anl.gov > Subject: [Ifeffit] Difference spectra > Message-ID: <A460A00C-45B0-4ED5-969C-6FB3BF0C67A2(a)gmail.com> > Content-Type: text/plain; charset=us-ascii > > Hi, > We recently collected laser pump-probe XAS data out to k=9. The process to get the excited state is to take the laser off minus the laser on data. I'm a little unsure in terms of trying to fit the difference EXAFS and is it possible via Athena? So far I model the EXAFS of the excited state and take away from the ground state model and compare visually. The only way I can think is to work out the % conversion and add that % of laser off back to the difference data in order to get the real EXAFS of the excited state, which can be fitted through Athena. But this is really difficult and probably inaccurate? > Thanks for any help or suggestions, > Stu > > > > ------------------------------ > > Message: 2 > Date: Tue, 31 May 2016 08:19:14 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Difference spectra > Message-ID: <574D8142.8060001(a)bnl.gov> > Content-Type: text/plain; charset=windows-1252; format=flowed > >> On 05/30/2016 01:25 PM, sb2c08(a)gmail.com wrote: >> We recently collected laser pump-probe XAS data out to k=9. The >> process to get the excited state is to take the laser off minus the >> laser on data. I'm a little unsure in terms of trying to fit the >> difference EXAFS and is it possible via Athena? So far I model the >> EXAFS of the excited state and take away from the ground state model >> and compare visually. The only way I can think is to work out the % >> conversion and add that % of laser off back to the difference data in >> order to get the real EXAFS of the excited state, which can be fitted >> through Athena. But this is really difficult and probably >> inaccurate? > > > Of course it's not possible to fit and EXAFS spectrum in Athena. > Artemis is the program for fitting the EXAFS. > > I am unclear on what you have tried so far, so I am a little unsure what > kind of answer you are looking for. Artemis was not really written with > your sort of experiment in mind. That said, if your problem is fit some > theory from Feff to a measured spectrum with some fitting model -- that > is what Artemis is for. As with any difficult problem, you need to > understand your data and your model and you need to understand Artemis > well enough to implement the fit. But there is no magical, hidden > button that says "fit my pump-probe data." > > B > > -- > Bruce Ravel ------------------------------------ bravel(a)bnl.gov > > National Institute of Standards and Technology > Synchrotron Science Group at NSLS-II > Building 535A > Upton NY, 11973 > > Homepage: http://bruceravel.github.io/home/ > Software: https://github.com/bruceravel > Demeter: http://bruceravel.github.io/demeter/ > > > ------------------------------ > > Message: 3 > Date: Tue, 31 May 2016 08:22:59 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: mazhar iqbal <mazharphy_05(a)yahoo.com>, XAFS Analysis using Ifeffit > <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Regarding time resolved XAS > Message-ID: <574D8223.3080109(a)bnl.gov> > Content-Type: text/plain; charset=windows-1252; format=flowed > >> On 05/30/2016 02:20 AM, mazhar iqbal wrote: >> I want to ask about the aligning the XAS spectra that is given in >> Athena. Can we do the alignment of time resolved spectra? As you know >> that the resolved spectra (IR pump X-ray probe) may have edge shift due >> to laser pumping. Do you think that the same method of the alignment can >> be applied here as well. An additional piece of information is that we >> have a reference fluorescence line always on the screen that well behind >> the K absorption edge. > > Well, you have told us what you have tried nor what problem you are > actually facing. If the question is "does Athena help you align data?" > I think you already know that the answer is yes. > > I don't understand the business about a "fluorescence line always on the > screen". How do you propose to use that to align your XAS data? > > In the case of a situation where you are purposefully changing the > chemical state of the sample, then you need to have some absolute > reference by which to perform the alignment -- a reference spectrum > measured simultaneously, an encoder reading on the monochromator, > something that allows you to do the chore. > > You question is a bit vague and open-ended. Without more information or > a more focused question, I don't know how to help you further. > > B > > > -- > Bruce Ravel ------------------------------------ bravel(a)bnl.gov > > National Institute of Standards and Technology > Synchrotron Science Group at NSLS-II > Building 535A > Upton NY, 11973 > > Homepage: http://bruceravel.github.io/home/ > Software: https://github.com/bruceravel > Demeter: http://bruceravel.github.io/demeter/ > > > ------------------------------ > > Message: 4 > Date: Tue, 31 May 2016 14:49:50 +0200 > From: "alessandro longo" <alessandro.longo(a)cnr.it> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: [Ifeffit] Atoms on the WEB > Message-ID: <20160531124332.M60406(a)cnr.it> > Content-Type: text/plain; charset=utf-8 > > Hi to everyone, > > I'm beamline scientist at DUBBLE at ESRF and I was using currently atoms on the web. > I don't want to disturb to much, but I was wondering why now this beatifull tool does't > work anymore. It works only to create the atoms.inp, but it was nice to have the > feff.inp ready from the web application. The main motivation is somtimes the ifeffit > tool is not installed. > Sorry If i took your time and thank you for your answer. > best > Alessandro > > -- > Ph.D Alessandro Longo > researcher of National Council Research > ISMN-CNR > e-mail: alessandro.longo(a)cnr.it > phone: 00390916809359 > fax : 00390916809399 > > Open WebMail Project (http://openwebmail.org) > > > ---------- Original Message ----------- > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Sent: Tue, 31 May 2016 08:19:14 -0400 > Subject: Re: [Ifeffit] Difference spectra > >>> On 05/30/2016 01:25 PM, sb2c08(a)gmail.com wrote: >>> We recently collected laser pump-probe XAS data out to k=9. The >>> process to get the excited state is to take the laser off minus the >>> laser on data. I'm a little unsure in terms of trying to fit the >>> difference EXAFS and is it possible via Athena? So far I model the >>> EXAFS of the excited state and take away from the ground state model >>> and compare visually. The only way I can think is to work out the % >>> conversion and add that % of laser off back to the difference data in >>> order to get the real EXAFS of the excited state, which can be fitted >>> through Athena. But this is really difficult and probably >>> inaccurate? >> >> Of course it's not possible to fit and EXAFS spectrum in Athena. >> Artemis is the program for fitting the EXAFS. >> >> I am unclear on what you have tried so far, so I am a little unsure what >> kind of answer you are looking for. Artemis was not really written with >> your sort of experiment in mind. That said, if your problem is fit some >> theory from Feff to a measured spectrum with some fitting model -- that >> is what Artemis is for. As with any difficult problem, you need to >> understand your data and your model and you need to understand Artemis >> well enough to implement the fit. But there is no magical, hidden >> button that says "fit my pump-probe data." >> >> B >> >> -- >> Bruce Ravel ------------------------------------ bravel(a)bnl.gov >> >> National Institute of Standards and Technology >> Synchrotron Science Group at NSLS-II >> Building 535A >> Upton NY, 11973 >> >> Homepage: http://bruceravel.github.io/home/ >> Software: https://github.com/bruceravel >> Demeter: http://bruceravel.github.io/demeter/ >> _______________________________________________ >> Ifeffit mailing list >> Ifeffit(a)millenia.cars.aps.anl.gov >> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit >> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > ------- End of Original Message ------- > > > > ------------------------------ > > Message: 5 > Date: Tue, 31 May 2016 09:05:43 -0400 > From: Bruce Ravel <bravel(a)bnl.gov> > To: XAFS Analysis using Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Atoms on the WEB > Message-ID: <574D8C27.4090907(a)bnl.gov> > Content-Type: text/plain; charset=windows-1252; format=flowed > >> On 05/31/2016 08:49 AM, alessandro longo wrote: >> Hi to everyone, >> >> I'm beamline scientist at DUBBLE at ESRF and I was using currently atoms on the web. >> I don't want to disturb to much, but I was wondering why now this beatifull tool does't >> work anymore. It works only to create the atoms.inp, but it was nice to have the >> feff.inp ready from the web application. The main motivation is somtimes the ifeffit >> tool is not installed. >> Sorry If i took your time and thank you for your answer. >> best >> Alessandro > > It would be nice if you started a new thread for a new question rather > than hijacking an existing thread.... > > Last December, the computer that hosted the web atoms tool died > dramatically. When Matt rebuilt that server, atoms did not get > restored. The web version of atoms was based on very out date code. > > Bottom line is that I need to rewrite the web atoms tool using the > current code base. > > It's on my list of things to do. > > B > > > -- > Bruce Ravel ------------------------------------ bravel(a)bnl.gov > > National Institute of Standards and Technology > Synchrotron Science Group at NSLS-II > Building 535A > Upton NY, 11973 > > Homepage: http://bruceravel.github.io/home/ > Software: https://github.com/bruceravel > Demeter: http://bruceravel.github.io/demeter/ > > > ------------------------------ > > Subject: Digest Footer > > _______________________________________________ > Ifeffit mailing list > Ifeffit(a)millenia.cars.aps.anl.gov > http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit > Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit > > > ------------------------------ > > End of Ifeffit Digest, Vol 159, Issue 21 > ****************************************

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Difference spectra
by sb2c08＠gmail.com 31 May '16

31 May '16

Hi, We recently collected laser pump-probe XAS data out to k=9. The process to get the excited state is to take the laser off minus the laser on data. I'm a little unsure in terms of trying to fit the difference EXAFS and is it possible via Athena? So far I model the EXAFS of the excited state and take away from the ground state model and compare visually. The only way I can think is to work out the % conversion and add that % of laser off back to the difference data in order to get the real EXAFS of the excited state, which can be fitted through Athena. But this is really difficult and probably inaccurate? Thanks for any help or suggestions, Stu

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ISO Calcite + dolomite EXAFS
by Matthew Marcus 27 May '16

27 May '16

Does anyone have Ca K-edge EXAFS data they can share for calcite and dolomite? I took some, but it seems to disagree with FEFF as to the position of the Ca-(Ca,Mg) peak. mam

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Small larch bug
by Johan Nilsson 27 May '16

27 May '16

Hello, I've found a small "bug" in larch when I tried to run the pre_edge function for some spectra. It seems that find_e0 will not accept a 2d 1-column array as input for energy or mu, and it gives a traceback which is quite difficult to decipher. Other functions like plot accepts these arrays without any problems, which made it a bit difficult to figure out what the problem was. Maybe there can be some some sort of warning if arrays have unexpected shapes, or an internal reshape if that works. I've attached a script that should give a minimum working example, my output is: larch> run('cu.lar') (612,) 8977.58 (612, 1) File "/usr/local/lib/python2.7/dist-packages/larch/__init__.py", line 37, in wrapper return fcn(*args, **keywords) File "/usr/share/larch/plugins/xafs/pre_edge.py", line 51, in find_e0 dmu = np.gradient(mu)/np.gradient(energy) File "/usr/lib/python2.7/dist-packages/numpy/lib/function_base.py", line 918, in gradient out[slice1] = (f[slice2] - f[slice3])file cu.lar, line 14 IndexError: index 1 is out of bounds for axis 1 with size 1 find_e0(e,cu.mu,group=cu) find_e0(e,cu.mu,group=cu) file cu.lar, line 14 larch> Best wishes, Johan

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PGPLOT intallation error!
by Ernesto Ramos 26 May '16

26 May '16

Dear all, after running the PGPLOT_install script, I'm trying to continue the installation using ./configure, and sudo make, but in this step appears the following error message, collect2: error: ld returned 1 exit status make[3]: *** [libifeffit.so] Error 1 make[3]: Leaving directory `/home/ernesto/ifeffit-master/src/lib' make[2]: *** [all-recursive] Error 1 make[2]: Leaving directory `/home/ernesto/ifeffit-master/src' make[1]: *** [all-recursive] Error 1 make[1]: Leaving directory `/home/ernesto/ifeffit-master' make: *** [all-recursive-am] Error 2 Could you help me to overcome this error? Thanks a lot! --------------------------------------------------------------------------- Ernesto Ramos Physical Engineer University of Brasilia, Campus Darcy Ribeiro 70910900 Brasilia DF, Brazil Tel. (+55) 61 30343370 Cel. (+55) 61 82317244 ---------------------------------------------------------------------------

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PGPLOT installation error!
by Ernesto 26 May '16

26 May '16

Dear all, after running the PGPLOT_install script, I'm trying to continue the installation using ./configure, and sudo make, but in this step appears the following error message, collect2: error: ld returned 1 exit status make[3]: *** [libifeffit.so] Error 1 make[3]: Leaving directory `/home/ernesto/ifeffit-master/src/lib' make[2]: *** [all-recursive] Error 1 make[2]: Leaving directory `/home/ernesto/ifeffit-master/src' make[1]: *** [all-recursive] Error 1 make[1]: Leaving directory `/home/ernesto/ifeffit-master' make: *** [all-recursive-am] Error 2 Could you help me to overcome this error? Thanks a lot!

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doubt on number of variables
by Jesús Eduardo Vega Castillo 26 May '16

26 May '16

Dear all, Perhaps this question is silly but I need to clarify a doubt I have: As far as I understand the number of variables refers to those parameters which have been "guessed" in the fit and it is limited by the number of independent points. If I have a group of variables but only set to guess a few of them while fixing the others, then fix some of the obtained values and guess other variables; I might include a large number of parameters in the resulting fit (even more than the independent points) without increasing the Number of variables of each individual fit. This also would keep reduced chi2 from increasing too much. Would this be cheating? The total number of parameters included is always restricted by the Number of independent points? or Can I include all the parameters I want as long as I set to guess no more that the number of independent points at the time? Thank you in advance as always, Yours Jesús esús

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Re: [Ifeffit] Question about H scattering
by Joshua Kas 24 May '16

24 May '16

Hi Riti, You can change the muffin-tin radius using the FOLP card, which is available in FEFF6 as well as later versions. For example, if the H atoms have the potential index 1, then use FOLP 1 0.8 to reduce the muffin tin radius of hydrogen. FOLP 1 1.0 will have touching muffin tin potentials. Josh On Tue, May 24, 2016 at 10:00 AM, <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 H scattering (Matt Newville) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Mon, 23 May 2016 15:44:20 -0500 > From: Matt Newville <newville(a)cars.uchicago.edu> > To: Ritimukta Sarangi <ritimukta(a)gmail.com>, XAFS Analysis using > Ifeffit <ifeffit(a)millenia.cars.aps.anl.gov> > Subject: Re: [Ifeffit] Question about H scattering > Message-ID: > <CA+7ESbofFBk26OR=8My-tbqkE1qhsj9nagcx5gT0Ho= > XPMmK9A(a)mail.gmail.com> > Content-Type: text/plain; charset="utf-8" > > Hi Riti, > > > On Mon, May 23, 2016 at 1:50 PM, Ritimukta Sarangi <ritimukta(a)gmail.com> > wrote: > > > Hi Matt, > > I have a question about FEFF and I hope you can shed some light on it. > > Several references point to the high muffin tin radius of H (0.77) in > FEFF > > and say that it should be closer to 0.2. Is there a way of changing the > MT > > radius of H in FEFF? > > Thank you, > > -Riti > > > I'm CCing this to the Ifeffit mailing list, because there are probably many > people with more experience with this than me. > > I believe there is not a simple way to set the muffin tin radius for H or > other atoms. But, I think you can tweak this with the "FOLP" setting > (usually a number between 1 and 1.25 or so, representing the amount of > overlap between atoms). > > My understanding is that Feff 9 handles hydrogen better than earlier > versions, but I don't run very many calculations with H in the structures. > Hopefully someone who does will share some insight. > > --Matt >

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Re: [Ifeffit] Question about H scattering
by Matt Newville 23 May '16

23 May '16

Hi Riti, On Mon, May 23, 2016 at 1:50 PM, Ritimukta Sarangi <ritimukta(a)gmail.com> wrote: > Hi Matt, > I have a question about FEFF and I hope you can shed some light on it. > Several references point to the high muffin tin radius of H (0.77) in FEFF > and say that it should be closer to 0.2. Is there a way of changing the MT > radius of H in FEFF? > Thank you, > -Riti I'm CCing this to the Ifeffit mailing list, because there are probably many people with more experience with this than me. I believe there is not a simple way to set the muffin tin radius for H or other atoms. But, I think you can tweak this with the "FOLP" setting (usually a number between 1 and 1.25 or so, representing the amount of overlap between atoms). My understanding is that Feff 9 handles hydrogen better than earlier versions, but I don't run very many calculations with H in the structures. Hopefully someone who does will share some insight. --Matt

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