Re: [Ifeffit] Right way of choosing E0 in Athena

Hi Vadim, 1. Many experts advise to do multiple k-weight fitting to deal with correlated variables. Should one always use multiple k-weights, or is it better to switch to one kw value once the correlations are taken care of – to refine the remaining variables? Does it make any difference? I

Re: [Ifeffit] Other programs than FEFF - GNXAS and MXAN

Hi Matthew, One reason I can think of for GNXAS to be less popular than FEFF is that it hasn't been compiled for Windows. Oh, I think you're right. FEFF made a conscious effort to be portable, and easy to use. In John's defense of this approach, by aiming for a wide and diverse user base,

Re: [Ifeffit] Other programs than FEFF - GNXAS and MXAN

Hi Matthew, Including only bare-bones ASCII in/out is, IMHO, the only way to obtain true portability, and it has worked. I vaguely recall that they use some sort of verifier on their code to screen out system dependencies. I don't understand this. If it uses a g(r) approach, then I

Re: [Ifeffit] Re: question on Athena data import

Very nice! I'd be happy to give you some space on http://cars9.uchicago.edu/~ravel/software/contrib.html, if that would help. You could use the wiki for this. --Matt ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov

Re: [Ifeffit] CN and bond distances in Artemis

Juan: For S02 from fluorescence measurements or data collected at other times/beamlines, etc, I would ask what purpose this S02 is serving in your analysis. I'd guess that you do the normal thing of fixing this value for several paths and then float the coordination numbers so that amp =

[Ifeffit] Re: [Feffusers] thermal stage

Hi Igor, (and sorry for the double posting, but I thought some people on the Ifeffit list might be interested and have something to say too). I (well, GSECARS) have a Linkam TS-1500 heating stage, which can go to 1500C. It works well. We use it in our x-ray microprobe, where we're usually

Re: [Ifeffit] ERROR in getting feff8 input file for YBCO from Webatoms

Hi Feng, Sorry for the trouble. I'm not sure where the problem is. I can get files from the Atoms archive from home (ie, outside the Argonne network), and I don't see any recent errors in the logs, suggesting that both the server connections and the access through the Argonne and APS firewalls

Re: [Ifeffit] question about Eo and simultaneous fitting

Tony -- Should I fit EXAFS spectra of a doped material and the same material, but oxidized and reduced (three spectra) simultaneously? In my opinion: yes, as I am looking for small differences. Is varying one Eo for the three samples the right approach? I am also wondering, should I vary one

Re: [Ifeffit] Hephaestus

Hi Carloine, On 2/21/07, Caroline Peacock [EMAIL PROTECTED] wrote: Have just installed the Ifeffit package (feffit-1.2.9-Mac10.4_horae64pre_pkg.dmg) on my Intel Mac (OS X 10.4.8)... Upon double clicking Hephaestus (as instructed in the readme) i am prompted to choose either X11 graphics or

Re: [Ifeffit] Ifeffit on Windows Vista

Hi, I've heard two other reports that Ifeffit does not work with Windows Vista, but haven't had a detailed enough report to know where the problem lies.I don't have a Vista machine readily available. Any volunteers to look into this? --Matt ___

Re: [Ifeffit] DWF's for amorphous InP

Dear Claudia, We think that restraining the DWF's might be a good approach. Unfortunately, the crystalline and amorphous systems do not have similar DWF's due to the large amount of disorder in the amorphous phase. From previous studies it is known, that the DWF of an amorphous semiconductor

Re: [Ifeffit] max number of restraints

Hi Victor, As Bruce said, the limit of 10 restraints is compiled-in. It could certainly be increased. But I'm impressed that you have more than 10 independent restraints to impose! Depending on the nature of your restraints, it might be possible to combine some of them. That is, using one

Re: [Ifeffit] metal foils

Matthew, Jeff, EXAFS Materials 871 El Cerro Blvd Danville CA 94526 Their old phone number was 510-838-7162. You might also search for Joe Wong in the IXS community archive. Or, contact the EXAFS Company at http://www.exafsco.com/products.html If you're looking for one or two metal foils,

Re: [Ifeffit] sum path NAN?

Hi Mauro, I don't know exactly what the 'sum path # # # # ' in Artemis is supposed to display, but I'd guess that some variable or fit parameter is being unstable. I've already posted this issue in a post dated 2006/10/04 and Bruce asked to me to give him something to reproduce this issue on

[Ifeffit] mailing list downtime

Hi Folks, Sorry to bother you with non-XAFS related mail, but I wanted to let you know that the Ifeffit mailing list, web pages (everything on http://cars9.uchicgo.edu, http://millenia.cars.aps.anl.gov, and http://xafs.org) will be unavailable tomorrow (Apr 21), starting around 6am Central

Re: [Ifeffit] Athena and Artemis reference

Hi Mihail, See http://cars9.uchicago.edu/iffwiki/Documentation for how to cite these programs. --Matt On 5/1/07, IONESCU, Mihail [EMAIL PROTECTED] wrote: Dear Bruce, What reference we can give in our papers for using Athena and Artemis packages, which you guys have been provided so

Re: [Ifeffit] Coordination of ball-milled alloys

Hi Alejandro, I would not expect lambda to depend on alloy structure -- it's generally expected to be fairly insensitive to structural details. Your assertion that the EXAFS sigma2 should be larger for Cr in a disordered alloy than for Cr in Cr-Cr foil, and coordination numbers should be on the

Re: [Ifeffit] programming error in Hephaestus??

Hi Irmi, This is not a programming error -- the cross sections in the various tables that Hephaestus can use do vary, sometimes by as much as 10%. That reflects the current (or perhaps historic) uncertainty in the absolute values of the actual cross-sections. For EXAFS (and even XANES), the

Re: [Ifeffit] Fwd: scattering amplitude by FEFF and Artemis

Dear Feng, On 6/28/07, Feng Wang [EMAIL PROTECTED] wrote: Thank you, Dr. Ravel, Could you please just simply tell me the expression for the magnitude of chi (q) (labelled as |chi(q)|)? Thank you. I'm sure you didn't mean to sound so demanding, but perhaps you would consider following Bruce's

Re: [Ifeffit] gifeffit installation issue on ubuntu feisty fawn

Hi Emiliano, As Bruce pointed out, gifeffit is sort of old. To be honest, I thought I was the only one who used it. But it should work as a simple enhanced command-line interface, and I'm sure it can work (it works for me on linux). I'll bet the problem you're having is with ifeffit / pgplot.

Re: [Ifeffit] RE : Ifeffit Digest, Vol 53, Issue 1

Hi Emilano, I use the python wrapper for Ifeffit on linux all the time, and also use python for several things on the beamline. And just for the record, I do not use debian packages. Over the years, I've experienced many problems using a shared object version of PGPLOT with Ifeffit and its

Re: [Ifeffit] Athena 0.8.053, Artemis 0.8.010, Hephaestus 0.16

Hi everyone, A windows installer for Ifeffit 1.2.10 with the new versions of horae is at http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe I have not uploaded this to sourceforge.net yet, it's only on the CARS web site. We haven't tested the new version very extensively. If you're

Re: [Ifeffit] Athena 0.8.053, Artemis 0.8.010, Hephaestus 0.16

Hi Carlo, Thanks, but can you wait for ifeffit 1.2.10? I'll post the source for this in the next couple days -- It solves a few issues, and notably fixes/avoids the whole mess with PGPLOT from debian/whatever packages by using an Ifeffit-specific install of PGPLOT (with a new PGPLOT_Install).

Re: [Ifeffit] [Fwd: Re: Mac intel OSX - Feff6 whereabouts]

Hi Jeff, Is the idea to run from /Applications/iXAFS.app, not /Applications/Ifeffit ? Or is iXAFS.app an application that runs to choose between Ifeffit (and other?) XAFS Apps? I was simply trying to get to a point of being able to run the Athena application from

Re: [Ifeffit] Two simple question about Athena

Dear Wang, Another question I found is that, the Athena 1.2.10 downloaded from http://cars9.uchicago.edu/~ifeffit/src/ifeffit-1.2.10.exe; Thanks for trying out the pre-release, not-yet-supported version 1.2.10. If you run into trouble, using the current version (1.2.9) is perfectly

Re: [Ifeffit] iffefit compile on BlueWhite64

Hi Chachi, On 8/21/07, Chachi Rojas [EMAIL PROTECTED] wrote: Hello list I try to install ifeffit 1.2.9 on Linux Bluewhite64 12.0 (slackware 12.0 based) PGPLOt run perfectely, ./configure ifeffit ok but when compile, error message: ...

[Ifeffit] Ifeffit and gfortran (was: iffefit compile on BlueWhite64)

Hi Chachi, all I believe I have a source kit that will build correctly for you using gfortran. I've tested on three different generations of Fedora/Redhat linux systems, one with only g77, one with only gfortran, and one with both, and the installation now works on all of them. Please try

Re: [Ifeffit] Ifeffit and gfortran (was: iffefit compile on BlueWhite64)

Hi Paul, On 8/23/07, paul fons [EMAIL PROTECTED] wrote: gfortran -g -O2 -fPIC -c misc_rand.f misc_rand.f:111.36: parameter(umask = -2147483648) ! most significant w-r bits 1 Error: Integer too big for its kind at (1) Thanks for the report. This

Re: [Ifeffit] Ifeffit Ok on BlueWhite64, ...

Hi Chachi, Please try the _rc2.tar.gz -- one serious problem was found that you haven't gotten to yet! You won't need to reinstall PGPLOT, just ifeffit. I think you may need to do a couple things: 1. I've noticed some failures during Perl/Tk 'make test' procedure. You may need to override

Re: [Ifeffit] Ifeffit and gfortran (was: iffefit compile on BlueWhite64)

Hi Paul, Hmm, sorry about that. And sorry I don't have a system with gfortran 4.2 on it right now. If you're up for trying stuff, I noticed this point when googling for combinations of Mersenne, gfortran, fortran90, and 2**31: -2**31 appears to be an invalid F90 (or F95?) 4byte integer

Re: [Ifeffit] Ifeffit Digest, Vol 54, Issue 21

Hi Jun, My suggestion would be to first check that Perl/Tk works correctly, say by running the demo program, which I think should be installed as /usr/bin/widget. That is, Athena/Artemis use a GUI toolkit that can be tested separately from the meat of Athena/Artemis, so you should be able to

Re: [Ifeffit] Ifeffit 1.2.10

Hi Paul, Bruce, gfortran -g -O2 -fPIC -c misc_rand.f misc_rand.f:131.15: umask = lmask + 1 1 Error: Arithmetic overflow at (1) make[3]: *** [misc_rand.o] Error 1 Hmm, sorry to hear that. FWIW, my understanding of the problem had been that setting an integer *parameter*

Re: [Ifeffit] Ifeffit 1.2.10

Thanks Carlo, I'll take that as a positive report and post new versions of the tar file. FWIW, the Intel Fortran Compiler 10.0 on Wndows didn't complain at all about umask = -2**31. I don't know if that has any bearing on how the Intel compiler for Unices will behave, but 'umask = -lmask - 1'

Re: [Ifeffit] Ifeffit development tools?

Hi Folks, I set up an ifeffit-devel mailing list: http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit-devel Let's try to move development and programming/scripting discussions there. On Nov 21, 2007 11:48 AM, Webb, Adam [EMAIL PROTECTED] wrote: Out of curiosity. Would demeter be

Re: [Ifeffit] Is there a Artemis User's Guide like the Athena?

Kefan, I suggest starting with Bruce's lecture and example of fitting methyl tin: http://xafs.org/Workshops/APS2007?action=AttachFiledo=gettarget=Ravel_artemis.pdf http://xafs.org/Workshops/APS2007?action=AttachFiledo=gettarget=Ravel.zip as it really gives a nice approach to building up

Re: [Ifeffit] Questions about Athena and XANES

Hi Jenny, 1. For linear combination fitting, there are three indicators for the goodness of fitting: R-factor, chi-square and reduced chi-square. Could anyone tell me how they work? This is actually documented in Athena, and the Users Guide. They are also defined in the Feffit documentation.

Re: [Ifeffit] problem with feff.inp

It looks like the SCF calculation is having a hard time with the new potential. The input file you sent only has atoms out to 2.48 Ang (though perhaps you truncated it when posting???), but the SCF 4 0 30 0.2 1 in your feff.inp means to make a self-consistent potential out to 4 Ang.

Re: [Ifeffit] Questions about Athena and XANES

Hi Jeff, Thanks -- you're right. I was only considering Auger electrons which are more surface sensitive than the secondary electrons that actually dominate most TEY measurements. --Matt ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov

Re: [Ifeffit] theoretical EXAFS spectra

Mustafa, If you have or can extract atomic positions (coordinates x, y, z in Angstroms with an arbitrary origin and atomic number Z), then simulating the EXAFS spectra is not too difficult with FEFF and IFEFFIT.There is a graphical user interface program Artemis that can help with this, but

Re: [Ifeffit] Questions on EXAFS

Raja, On Sun, Mar 16, 2008 at 3:07 PM, Rajasekaran S [EMAIL PROTECTED] wrote: I have a couple of questions on the use of EXAFS: 1. How sensitive is EXAFS/XANES in determining ~ couple of ppm (up to 100ppm) of halogen content in solid content? It depends, somewhat on what you mean. Probably

Re: [Ifeffit] Reading individual data columns with ifeffit

Hi Matt, Like Bruce said, ifeffit always reads in the whole data file into data arrays. We could change that If you're running out of data space, you can remove temporary arrays: macro readbigfile file group read_data($1, group=_tmp_, label='c1 c2 c3 c4') set $2.energy =

Re: [Ifeffit] problems with automatic update of ifeffit on Windows

Hi Stefan, Dominik's answer is essentially right (Thanks Dominik!).Just to add to that, I'd recommend replacing your Ifeffit\config\updater.ini file with this: [updater] next_checktime = next year update_site = http://cars9.uchicago.edu/~ifeffit/updates/ timestamp = 1987654321.0 http_proxy =

Re: [Ifeffit] compiling ifeffit on 64 bit linux

Hi Matt, Did you install PGPLOT with the PGPLOT_install installation script? You should definitely check that the PGPLOT demos work. You might try using the '--with-64bit' option to PGPLOT_install Hope that helps, --Matt ___ Ifeffit mailing list

[Ifeffit] job posting: beamline scientist at GSECARS / APS

Hi Folks, GSECARS is looking for a beamline scientist with a good background in x-ray absorption / related spectroscopies to work at the APS. See the posting at http://xafs.org/Jobs (or read below) for more details, including how to apply for this position. --Matt Job Posting: Beamline

Re: [Ifeffit] Dodgy Edge Steps

Lachlan, Sorry for jumping in late on this discussion, but I was out of town. I did want to add something to this discussion: I think an edge step as large as 3.4 could very well give fine data. I've seen many cases of good data on standards with edge jumps 3. The issues addressed so far (that

[Ifeffit] 2008 APS XAFS School

Hi Everyone, The application form for the 2008 APS XAFS School is now open: http://cars9.uchicago.edu/xafs_school/2008 Details about this year's APS XAFS School are at http://xafs.org/Workshops/APS2008 --Matt PS: Starting sometime yesterday (and currently), mail from outside APS to

Re: [Ifeffit] questions concerning paper

Dear Eckhard, On Thu, May 22, 2008 at 6:32 AM, [EMAIL PROTECTED] wrote: Hello, i have some questions concerning the xafs-formula in this paper (attached): Theoretical approaches to x-ray absorption fine structure (July 2000). The author explained on page 625 and 626 the parameters of this

Re: [Ifeffit] Windows dll for 1024 path version

Hi Scott, Hmm, I guess not... I'll make these and post soon. --Matt On Tue, Jun 10, 2008 at 8:30 PM, Scott Calvin [EMAIL PROTECTED] wrote: Hi Matt, You used to have an ifeffit dll available for Windows that had a maximum of 1024 paths. Is that still the case? --Scott Calvin Sarah

Re: [Ifeffit] Installation of the last versions on XP

Hi, Clicking on athena.exe or artemis.exe will (normally) not work because the environment is not set correctly. The messages you're seeing (can't find perl modules) is a sympton of that. From the Command prompt, try this: C:\ cd C:\Program Files\Ifeffit\bin C:\ runner athena The

Re: [Ifeffit] Installation of the last versions on XP

Rocha [EMAIL PROTECTED] wrote: Matt, I try to do what you suggest but appers the message in attachement. 2008/7/21 Matt Newville [EMAIL PROTECTED]: Hi, Clicking on athena.exe or artemis.exe will (normally) not work because the environment is not set correctly. The messages you're seeing

[Ifeffit] update to ifeffit source kit

Hi Folks, I found a serious bug in the ifeffit-1.2.11 source code kit that was on the cars.uchicago.edu and sourceforge.net sites. This bug would become readily apparent, as many operations beyond the simplest tests will not work correctly, so like any actual use of Athena would be clearly

Re: [Ifeffit] chi(k) Athena bug?

Hi Olivier, 1) This is not a FEFF related bug. I just had the CORRECTION CARD in the calculation. Posting the feff.inp file sure would help here. 2) This tiny problem is not related to chi.dat file. If I save a .chi file (from raw, mue,... data), then remove the first k values and then try

Re: [Ifeffit] Ifeffit Digest, Vol 67, Issue 11

Syed, Same problem I can address in a different way. Suppose the energy is not linear in case of a Pt-L3 scan. We can set Pt-L3 edge at known 11564 eV. Scanning all the way to L2 edge and say we find it 200 eV off (exaggerating), can we set in Athena the L2 edge at known 13273 eV, while the

Re: [Ifeffit] Ifeffit Digest, Vol 67, Issue 12

Syed, Adam, I think the suggestion from Adam and one of the suggestions from Anatoly assume the energy linear in time. Is that the really case? For quick-scanning modes, many beamlines run the mono at a constant angular velocity, so that time maps linearly to angle, which then needs to be

Re: [Ifeffit] Bugs in Athena under Windows

Hi Timna, But I could read in the project file, merge the data either as mu, norm, or chi, and plot the data. For us to help, you have to be more specific about what you did. Like, you read in the project (do you read in all the data sets? -- I don't know) and then what buttons and menu items

Re: [Ifeffit] XANES peak fitting

Hi Jenny, As Bruce pointed out, Ifeffit can fit such peaks, as can many other programs. The issues I'd be most concerned with would be the same using Ifeffit or something else, and are a) how to model the background of the spectra you showed: it doesn't look especially simple. You could

Re: [Ifeffit] XANES peak fitting

Just a short follow up on this and the bug of the month: In the current version of Athena, the Plot Components and Plot Difference checkboxes on the Peak Fitting Page triggers a similar fatal error to the Ifeffit-Athena connection that effectively hangs the session. For now, a possible

[Ifeffit] update for Windows, fixing problems with Athena/Artemis

Hi Folks, I just put up a Windows updater with new versions of Athena and Artemis which (should / seems to) fix the Athena is stuck problems seen be various people. Details on what else changed are below. All windows users with Ifeffit 1.2.10 and 1.2.11 should install this update. If you're

Re: [Ifeffit] Athena Peak Fitting

Hi Jenny, I would say that method 2 looks better, as the fit over the whole of the specified fitting range is clearly better. I wouldn't necessarily say that peak 1 in this fit -- I'm assuming you mean the highest energy peak at ~2488.3eV -- is too broad. At that high energy (definitely into

Re: [Ifeffit] What confidence limit is implied in the error bars for least-squares fitting in Athena

Athena uses Ifeffit's minimize function. As you say, the data uncertainty is set to one, so the diagonals of the covarience matrix will be orders of magnitude too small. My understanding is that Ifeffit rescales the error bars on the variable parameters in the same manner as the feffit

Re: [Ifeffit] Broadening

Hi Eugenio, have measured the XAFS spectra by absorption. I really want to avoid obtain over detailed simulated spectras with a LDOS broadening smaller than core-hole broadening. If you have experimental XAFS spectra, wouldn't you want to compare that with a calculation of the x-ray

Re: [Ifeffit] Fwd: ifeffit installation

Hi Makarand, If upgrading from Windows 98 is not an option, you might be able to run Athena without the runner program, which acts as a wrapper around the Ifeffit programs. The best way to do this would be to have a .bat file that ran the correct program for you. For instance, you could write

Re: [Ifeffit] Athena's application

Abhijeet, This is data from the Lytle database. The first thing you'll need to do is to add '#' characters to the first column of the top several lines of the data file (before the columns of real data start). But that's still not enough, as Athena expects data to be in columns of energy --

Re: [Ifeffit] problem on opening data file

Hi Ruoshuang, You'll almost certainly need to comment out the lines before the line reading DATA START by putting a non-numerical character in the first column of the data file. The recommended comment character for the first column of header lines is #', but many others will work. Without

Re: [Ifeffit] [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on Ubuntu from source

Hi, This is my fault... and I apologize for the sloppiness and for being late in fixing this. I've been mixing 'development/testing' and 'production' versions, and haven't been very good at keeping them cleanly separated. I think I have this mostly under control now, but I will have to

[Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on Ubuntu from source)

, 2008 at 12:30 PM, Matt Newville [EMAIL PROTECTED] wrote: Hi, This is my fault... and I apologize for the sloppiness and for being late in fixing this. I've been mixing 'development/testing' and 'production' versions, and haven't been very good at keeping them cleanly separated. I think

Re: [Ifeffit] Ifeffit 1.2.11c (was Re: [PGPLOT build problem] Upgrading to ifeffit-1.2.11b on Ubuntu from source)

, --Matt On Mon, Nov 17, 2008 at 12:30 PM, Matt Newville [EMAIL PROTECTED] wrote: Hi, This is my fault... and I apologize for the sloppiness and for being late in fixing this. I've been mixing 'development/testing' and 'production' versions, and haven't been very good at keeping them

Re: [Ifeffit] how can i call the function of Athena or Artemis in Python

HI Jack, since i am not ever a software developer(as most people), i really suggest to do a function lib first(which is the key parts of Athena etc.and gap between ifeffit and user. then users can use them in python etc first), then GUI. It's a little confusing to read I'm not a software

Re: [Ifeffit] Cumulant expansion fittings

Hi Anatoly, Scott, Of course, XAFS *is* a one-dimensional probe, not a three-dimensional one. At least ignoring for the moment the angular dependence of multiple scattering, XAFS is sensitive to g(r) only. Sadly, this is sometimes forgotten in the literature, and one sees attempts to distinguish

Re: [Ifeffit] Cumulant expansion fittings

Sorry this is so long, and I certainly believe that everyone in this conversation understands these issues well. But I do think that there is confusion in the literature (not Fornasini's work) and so some potential for confusion for novices too. Ignoring 3 body correlations probed by multiple

Re: [Ifeffit] Query regarding measurement uncertainity

Hi Bindu, On Mon, Jan 26, 2009 at 8:28 AM, Bindu R. bindu...@yahoo.co.in wrote: I have one doubt regarding the measurement uncertainty in R- space (εR). In the manual it is written that εR is evaluated from the rms value of FT in the range 15-20 Å. My doubt is. In case the FT in R-space

Re: [Ifeffit] small-screen version of Athena document

Looks pretty good on a Blackberry, but I wasn't sure I could tell what was different from the non-mobile version.Like, the fonts look about the same to me. I'll try to resist reading this while driving! --Matt ___ Ifeffit mailing list

Re: [Ifeffit] Ifeffit Digest, Vol 73, Issue 24

columns in your data file hold the dead time information (and what the columns are holding), it's possible to do this with Ifeffit commands (within athena, even). Cheers, --Matt Newville newville at cars.uchicago.edu On Mon, Mar 30, 2009 at 8:30 AM, Zuzaan, Damdinsuren zuz...@uni-mainz.de

Re: [Ifeffit] High SO2

Scott, For many cases, I think it makes very little difference if you first fit the first shell and then fit the second shell keeping the first shell fixed. That is, for many cases, the two are nearly completely separated. If they are not well separated, then you pretty much have to fit them

Re: [Ifeffit] High SO2

Hi Scott, Sorry, I'm a little bit confused about what you are recommending for and against. Earlier today you said Well, I do know that many people do it that way, so it's not wrong. But there are a number of problems with it: and By doing that [not fitting the 1st shell with the 2nd],

Re: [Ifeffit] High SO2

Scott, I read Abhijeets's But what I know about fitting is that we have to first fit the first shell and then keeping the first shell parameter constant , we go for the next shell and Jeremy's I typically perform the fitting as you suggest, at least in complicated systems, one shell

Re: [Ifeffit] Fitting procedure

Shelly wrote: ….and what we are trying to say is that your method is not generally accepted as the best way to model data. We are? If I understand Abhijeet's approach (first fit the first shell, then fix those parameters, change the R-range to the second shell and fit that), it is exactly

Re: [Ifeffit] R quality factor in k space

On Fri, Apr 17, 2009 at 8:08 AM, Cammelli Sebastiano sebastiano.camme...@psi.ch wrote: In the case of a linear combination fitting on the k space performed by ATHENA, the ∆chi needs a correction. Is it correct to write: R_factor ≡ ∆chi(k space)) = √[ ∑ (chi_C(ki) – chi_E(ki))2 / ∑(

Re: [Ifeffit] Fitting procedure

Hi Adam, I am confused by this thread too! As you say, the original issue involved using S02 for individual shells of data on Cu foil. Of course, having separate S02 for each shell is not usually necessary to model Cu foil -- in fact I can't think of a case where it is needed. But since S02

Re: [Ifeffit] Fitting procedure

HI Abhijeet, I think there is a lot of confusion over the method that i used for fitting, So I should make it clear here. In this method I fit the first shell by taking into account only first shell R range i.e. 1.5 - 2.7. Then after getting a nice fit for the first shell, I

Re: [Ifeffit] Can't locate Ifeffit.pm

Hi Silvio, I recently went through some similar difficulties getting the latest horae to install on linux (ubuntu 8.10 and fedora 10). The only way I could get it to work (and I was very reluctant to do come this conclusion, so tried many variations and pestered Bruce quite a bit) was to use the

Re: [Ifeffit] Fitting procedure

Hi Abhijeet, On Fri, Apr 24, 2009 at 7:09 AM, abhijeet gaur abhijeetga...@gmail.com wrote: Hello Matt Sir, Thanks a lot for your valuable sugestions. I had fitted the Cu foil spectra as you suggested. I had taken same SO2 value for all the paths and after fitting the

[Ifeffit] post-doc job postings

Hi, There are a couple of new listings for Post-Doc positions at http//xafs.org/Jobs. If you or someone you know may be interested, please pass these along. --Matt ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov

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

Hi Dariusz, Just to follow up on Stefan's request to not post large attachments to email: The ifeffit web page is a wiki, and would be an ideal place for posting the data (feff inputs, project files, images of plots) for such questions. You can read up on the wiki page for how to do create

Re: [Ifeffit] Interpolating in feff - the Lead Titanate example

Hi Joseph, I think this thread may have gone under-noticed, so sorry for not responding. This seems like a really strange situation (how could Feff be getting path distances wrong??), but I suspect from your message that you may have been deliberately playing with the intermediate Feff files and

Re: [Ifeffit] Interpolating in feff - the Lead Titanate example

Hi Joseph, On Mon, Jun 22, 2009 at 8:15 PM, joseph washingtonjswas...@ncsu.edu wrote: Hi Matt, Thanks for your reply. I actually did not diliberately modify the intermediate FEFF files. I think you should probably post the input file. Up to this point, I beleive that I've been following

Re: [Ifeffit] running diffkk and deltaf

the instructions given by Matt Newville and Julie O. Cross in the Diffkk tutorial. Then, I begin to run diffkk in ifeffit 1.2.11c as follows: ifeffit run diffkk ifeffit read diffkk.inp or  ifeffit run deltaf ifeffit read deltaf.inp I become only a file named userenv.log  with such comments

[Ifeffit] post-doc position

Hi Folks, A Post-Doctoral position using XAFS in Earth Sciences is open at St. Francis Xavier University, working with Alan Anderson. More details are at http://xafs.org/Jobs --Matt ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov

Re: [Ifeffit] Is it legitimate to merge transmission data with fluorescence data?

Dear Fiona, I think it would be pretty unusual for transmission and fluorescence data measured at the same time to be of comparable quality and both be noisy-but-good-enough that merging would actually help. Are you sure that the data a similar enough (no pinhole or self-absorption effects) that

Re: [Ifeffit] Athena User Guide—FCFS

I never got one --Matt On Tue, Aug 11, 2009 at 1:47 PM, Julie Olmsted Crossj...@aps.anl.gov wrote: I have ten copies of the Athena User Guide leftover from the 2009 APS XAFS School. If you want one, send me your mailing address. First come, first served. ~^^~^~^~~^~^~^~^~^~^~^~^~~^~^~

Re: [Ifeffit] Chi in arthemis

Hi Scott, Is this the most recent IXAS report on error reporting standards? http://www.i-x-s.org/OLD/subcommittee_reports/sc/err-rep.pdf Yes. To be clear, the main value of reduced chi-square is that it can be used (even if with some inherent uncertainty) to compare two models with different

Re: [Ifeffit] Principle Component Analysis

Hi Abhijeet, I am trying to understand the method of Principal Component Analysis. What is PCA, On what principle it works, How it can be applied to system and to what type of system it can be applied. I am trying to find the answers of these questions. If someone can please tell me where I

Re: [Ifeffit] Using Ifeffit in Perl

Hi Jan, You probably need to install the entire Ifeffit perl module (not just Ifeffit.pm) which should be in a zip file in C:\Program Files\Ifeffit\build\wrappers\perl I think you have to unzip this into C:\Perl\, but I'm away from a machine I can test this on right now (hopefully someone will

[Ifeffit] job postings

Hi Folks, There have been two post-doc positions posted at http://xafs.org/Jobs recently. If you know of anyone who might be interested, please pass these along. Cheers, --Matt Newville ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http

Re: [Ifeffit] Cementite EXAFS - thanks

Hi Bhoopesh, It's amazing to me how many people have asked about this data set. I did not prepare the sample of Fe3C measured for the data in the model compound library. Basically, a user interested in reduced iron phases and with good knowledge of carbides showed up at the beamline with a

Re: [Ifeffit] Normalization in Athena

Lisa, I think the issue you're seeing is most likely due to telling athena to fit the data between E0+199 and E0+200 with a constant. I'd recommend expanding that range some to give Athena a chance -- if there isn't any data between E=E0+199 and E0+200, Athena won't be able to figure out what

Re: [Ifeffit] Rbkg value

Hi Chris, There is nothing sacred about Rbkg=1.0 Ang. It was chosen as a reasonable default. If you know you have atoms much closer than 2Ang, lowering Rbkg to half the first neighbor distance is a fine place to start. You may have to play with this value (and the k-weight used in the

Re: [Ifeffit] consultation

Hi Mingliang, Sorry for the trouble. It's a little hard to tell what's gone wrong, but here are some hints: The icon to run athena (and others) simply runs the program runner.exe in the Ifeffit bin folder (usually C:\Program Files\Ifeffit\bin). This program sets the path and other

Re: [Ifeffit] probem with run Athena

Mingliang, ... but you still have not answered the questions I asked earlier. I'm willing to try to help, but you are not helping me. Answer those questions, and try to explain more precisely what you mean by When open SixPack and open Athena. --Matt 2009/11/11 康明亮 kan...@163.com: Dear

Re: [Ifeffit] Reply

would you pls open the enclosure and help me to process it? It is only a little workload(Four reference and three samples). I just want to know which chemical attribute to the samples, FeSe, Se(0), FeSe2 or Se(IV). No. --Matt ___ Ifeffit

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