Re: [Ifeffit] What does FEFF stand for?

On 5/10/2011 2:49 PM, Francisco Garcia wrote: Dear all, I wish to ask a somewhat novice question: What does the acronym FEFF stand for? Thank you. ___ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov

Re: [Ifeffit] Question about shift in E0

Brandon, I have a question about your method. You mention that you pick E0 based on the 1st peak of the derivative for each sample then extract chi(k). Have you tried constraining E0 across the set? I have thought that in order to make a good comparison between samples in a set, a common E0

Re: [Ifeffit] LCF E0

Pieter-Jan, Did you collect reference spectra along side the unknown samples? In that case just calibrate one of the reference channels and then use align spectra which shifts the the other selected reference spectrum to the calibrated one. Each reference channel will be shifted to the

Re: [Ifeffit] dementer Artemis crashing on XP

18, 2011 02:09:24 pm Christopher Patridge wrote: Hello all, I recently (yesterday) installed the new Dementer package with Strawberry perl on a freshly installed XP Pro SP3. I have tried to open a couple different old Artemis projects (.apj) and once chosen, (D) Artemis shuts down

[Ifeffit] SCF convergence

Dear All, I recently starting using FEFF9 for XANES and I am trying to calculate LiCoO2 structure with deintercalation. The SCF iteration fails to converge at the 3rd iteration and I do not understand what setting I have used which is causing this hang up. I tried several different SCF radii in

Re: [Ifeffit] Crystallographic data for V(CO)6

Ismael, You do really not need exact parameters which can is helpful in EXAFS. Can you find any references on the V-C bond length? Since CO is linear, the V-O and V-C-O scattering should be possible to roughly establish. I think a number of general inorganic textbooks might have information

Re: [Ifeffit] difference spectra function in (D)Athena

report -- that is clearly a problem. I'll look into it and get back to you. B From: ifeffit-boun...@millenia.cars.aps.anl.gov [ ifeffit-boun...@millenia.cars.aps.anl.gov] on behalf of Christopher Patridge [patri...@buffalo.edu] Sent: Wednesday

Re: [Ifeffit] Plot multiple fits in (D)Artemis and statistical errors

Hello Nilmar, You mention floating the so2 value between two values? Can you constrain that value and completely remove it from the fit? It can usually be reasonably determined by standards. You might also take a look at the correlations in your fit. As another general guideline, when posting

Re: [Ifeffit] The degeneracy and the coordination number

Zhaomo Tan, I think you have to set the path degeneracy to 1 because the model you used for Cu in Artemis has already found that there are 12 degenerate paths which make up the first scattering distance. By setting it to one, you then create a fitting parameter for the coordination number

Re: [Ifeffit] k-range question R-factor

15, 2013, at 9:21 AM, Christopher Patridge wrote: Hello Users, I was looking for an opinion about the chi(k) signal in a set of data I am analyzing. Brief background, this is a set of in-situ XAS data collected at the Fe K edge from a working electrochemical cell at a range of potentials during

[Ifeffit] Multiple Atom.inp in Feff

Hi all, Is there a way to remove data sets, feff.inp, or atoms.inp from the main window list? I know this question was raised at one of Bruce's XAFS seminars at Diamond. I looked at the current Demeter List of Things to Do and did not see specifically removing them, just reorganizing lists.

[Ifeffit] Artemis crash and data set limit

Hi List, My project file crash about five minutes and I found the dartemis log file attached before opening the program again which I hope will explain the problem. is there a limit to the number of datasets in Artemis? Thanks, Chris -- Christopher J.

[Ifeffit] Different R-factor values

Hello List, I know that Horae is no longer supported but I had quick question about the R-factor. I search the mailing list and found this post from 2006 concerning different R-factors in the fit log I have a question about Artemis log file. I noticed that two r-factors are reported in

Re: [Ifeffit] Different R-factor values

Thank you for the discussion Matt and Jason, My main objective was to decide between the two different reported R-factors in some older Artemis fit file logs. I suspect that the analysis was prematurely completed because the user found small R-factor values printed out along with the other

Re: [Ifeffit] Error in second shell fit

Well that is interesting, As was asked earlier, what is the fitted reff from the model? It would be rather non-physical and probably suggest a poor model, but perhaps the bond length is shifted well beyond the rmax which you show sets as 7 A and that is why you are receiving the error.

Re: [Ifeffit] Merging data in Athena

George, It seems rather unconventional to try and merge data which has different energy grid spacing? I thought the main point of merging data is to reduce the noise and uncertainty of a measurement. I am not sure how the exact method of merging data is implemented but I don't think it is

Re: [Ifeffit] MBACK and Athena

Hello Cyril, Is there a particular reason for moving the data to Matlab and using MBACK rather than the built-in procedure in Athena? From your email, it seems that you have the raw data which you then merge. I would feel confident in performing all the

Re: [Ifeffit] MBACK and Athena

Cyril, Is the copper foil a separate file or is this file imported together with the other scans as a reference channel? If separate files, then there is not a clear relationship between sample and the foil since these were collected at different times and hence corrections for drift or

Re: [Ifeffit] generating high res figures

Eva, I don't how flexible would consider exporting the fits you have completed and using a plotting software (Excel, Origin, Qplot, sigmaplot, Igor) to generate the number of adjustments you require. Chris Christopher J. Patridge, PhD NRC Post Doctoral

Re: [Ifeffit] L-edge soft X-ray data in Artemis and Athena

You can process the data but the L3-edge for 1st row transition elements (Mn and Ni) is only separated by 10-15 eV from the L2 edge so EXAFS analysis is not possible. good luck, Chris Christopher J. Patridge, PhD NRC Post Doctoral Research Associate Naval

Re: [Ifeffit] Problem with running Demeter

Quick note, I have been using this program for a few years and it has never removed needed DLL files from any of the computers I have used it on... I in fact used it the other day. Though I believe I have never checked a number of options that CCleaner gives you during it's cleaning. I

Re: [Ifeffit] Opening XANES Files with Athena

Alex, Where was the XANES data collected? Unless the write format is really unique, I would suspect that you could just open the raw data in Athena without much trouble even if the data file extension is txt. The developer has made Athena pretty flexible for data import. Those extensions

[Ifeffit] closing Artemis project

Hello, I have a question about (D)Artemis. After saving a project, I used the Close option under File. This does remove the datasets and feff calculations but it keeps the name of the project in main window header. Is there a way to begin a new project other than closing Artemis and/or

Re: [Ifeffit] Disable duplicate data group check

Hi Jason, Would it fix the problem if you duplicate a dataset and rename the files in Athena instead of just trying to reimport the same dataset in Artemis? It appears to work for me. I loaded a dataset and then copied it in Athena and renamed it duplicate.026. I was able to import both

Re: [Ifeffit] bond angle

Hello Washington, Determining the bond angle is possible but there are vast resources and examples of bond angle models and calculations available to help to understand this. You should probably search EXAFS bond angles and it should keep you busy for quite a while. In general these kinds

Re: [Ifeffit] User interface question for Demeter

I am pretty sure you can delete old fits in the fit log. Check and remove them. Chris Patridge Christopher J. Patridge, PhD NRC Post Doctoral Research Associate Naval Research Laboratory Washington, DC 20375 Cell: 315-529-0501 On 7/3/2013 3:03 PM, Chachi

Re: [Ifeffit] Artemis in Demeter 0.9.17 Crashing Upon Loading Project File

Anthony, I would suggest instead of the artemis file that you sent, you instead send the Athena file showing the data structure for the samples. It does crash on my computer as well so any investigation might be rather difficult. Chris Christopher J.

Re: [Ifeffit] error in ATOMS

Julius, I again did not find answer to the error but you could also try the following entity of ATOMS on the web which easily allows a huge number of sites http://cars9.uchicago.edu/cgi-bin/atoms/atoms.cgi Chris Dr. Christopher Patridge Assistant

Re: [Ifeffit] Itinerant vs localized XAFS

Hello, Could there be any information or insight in the XANES data? Localized electrons might significantly change the edge structure for the system. Just a thought, Chris Dr. Christopher Patridge Assistant Professor of Chemistry Dept of Math

Re: [Ifeffit] FEff

Dr. Christopher Patridge Assistant Professor of Chemistry Dept of Math and Natural Science D'youville College 320 Porter Ave., Buffalo, NY 14201 Phone: 716-829-8096 Email: patri...@dyc.edu On Sep 29, 2014, at 11:44 AM, Carlos Triana Estupinan ctria

Re: [Ifeffit] Possible bug in Athena during alignment

Dr. Christopher Patridge Assistant Professor of Chemistry Dept of Math and Natural Science D'youville College 320 Porter Ave., Buffalo, NY 14201 Phone: 716-829-8096 Email: patri...@dyc.edu On Oct 15, 2014, at 10:21 AM, Leon Clarke l.cla...@mmu.ac.uk wrote: I’d like to report

Re: [Ifeffit] Exploring XANES data for getting EXAFS results

Dr. Christopher Patridge Assistant Professor of Chemistry Dept of Math and Natural Science D'youville College 320 Porter Ave., Buffalo, NY 14201 Phone: 716-829-8096 Email: patri...@dyc.edu On Jan 16, 2015, at 10:21 AM, Marcelo Alves meal...@gmail.com

Re: [Ifeffit] EXAFS above 5 angstroms

Daniel, Those distances are really far away and I think it would really difficult to see in EXAFS even with pretty high quality data. Is there are other information from diffraction that suggests these distances? Chris ** Dr Christopher Patridge

[Ifeffit] install for mac error

be appreciated. Thanks in advanced, Chris -- Dr. Christopher Patridge Assistant Professor of Chemistry Dept of Chemistry SASE 315 D'Youville College 320 Porter Ave., Buffalo, NY 14201 716-829-8096 16:07:25: Name "Demeter::Templates::T" used only once: possible typo at /opt/local/lib/perl5/v

Re: [Ifeffit] install for mac error

> > Chris > > Sent from my iPhone > > > On Apr 3, 2018, at 11:52 AM, Matt Newville <newvi...@cars.uchicago.edu> > wrote: > > Hi Chris, > > > > On Mon, Apr 2, 2018 at 4:15 PM, Christopher Patridge <patri...@buffalo.edu> > wrote: > > H

Re: [Ifeffit] Athena problem

** Dr Christopher Patridge Assistant Professor Department of Chemistry SASE 315 D’Youville College 320 Porter Ave. Buffalo, NY 14201 716-829-8096 / 315-529-0501 patri...@dyc.edu > On Oct 18, 2018, at 10:55 AM, Elien Lemmens > wrote: > > Dear, > >

Re: [Ifeffit] EXAFS of wine

Should probably collect the data in triplicate…. Chris ** Dr Christopher Patridge Assistant Professor Department of Chemistry SASE 315 D’Youville College 320 Porter Ave. Buffalo, NY 14201 716-829-8096 / 315-529-0501 patri...@dyc.edu > On No

Re: [Ifeffit] Advice on using Athena for XANES LCF on spectra with a small edge step?

Hi Mike, I would suggest that, as Carlo mentions, that because you cut off at 2200 eV, the post edge background function in purple might be skewed a bit. I might be use values ~2190 eV and 2164 eV? Though it appears to be a “flat” region where you place the points, it may actually not be all

Re: [Ifeffit] Demeter question and Larch

Thanks Matt, Is there a method in Larch GUI to create a difference spectrum between files? Thanks, Chris ** Dr Christopher Patridge Assistant Professor Department of Chemistry SASE 315 D’Youville College 320 Porter Ave. Buffalo, NY 14201 716-829

Re: [Ifeffit] Fluorescence sample thickness

sample you put in the capillary tube or how much of the absorption element? Otherwise, really the only answer is, “it depends.” hope that helps, Chris ** Dr Christopher Patridge Associate Professor Dept of Chemistry SASE 315 716-829-8096 | patri

Re: [Ifeffit] How Artemis handle crystal structure data with partial occupancy in vorlanite (cubic CaUO4)

One way to import the data is to use separate calcs, one with Ca and one with U. To get the mixed, you might alter the Feff file and replace some U with Ca and vice versa. There are many others who probably have a better method but this will at least get over the partial occupancy problem in

Re: [Ifeffit] TiFe EXELFS Two Phase Co-Refinement Question

with a little googling. hope that helps, Chris ** Dr Christopher Patridge Associate Professor Dept of Chemistry SASE 315 716-829-8096 | patri...@dyc.edu www.dyc.edu <http://www.dyc.edu/> Social: Twitter <http://www.twitter.com/drpatridgc>

Re: [Ifeffit] Larch Energy calibration

Valerie, What type of energy range are you looking at? How far back do samples go? Chris ** Dr Christopher Patridge Associate Professor Dept of Chemistry SASE 315 716-829-8096 | patri...@dyc.edu www.dyc.edu <http://www.dyc.edu/> Social: T

Re: [Ifeffit] Larch R plot

seen similar issues with Larch. The data (edge Jump 0.25), 200.k counts per > channel. Used Fluorescence signal for Athena and Larch. Used the same > parameter and got different result. Very similar to yours … > > best regards > > Stefan Mangold > >> Am 25.10.2021 um 14:41 sc

Re: [Ifeffit] [ifeffit] Intensity difference in XANES

I think everyone might be able to help if you first give a more detailed explanation of how you extracted the data from the those papers as that might have much more influence Hope that helps, Chris * Dr. Chris Patridge Assistant Professor

Re: [Ifeffit] Using larch for feff Fitting -> simple 4 parameter fit

Stefan, The simple 4 parameter fit typically involves just a single path such as the first coordination shell. Do you have multiple paths or multiple unique scatterers inside the first coordination? Chris > On Aug 18, 2022, at 7:50 AM, Mangold, Stefan (IPS) > wrote: > > Dear all, > > I

Re: [Ifeffit] Question about Artemis

I am not sure there was an instance of Feff 9 directly on Artemis only Feff 8 as far as I can remember. Chris * Dr. Chris Patridge Associate Professor Department of Chemistry SASE 314 D’Youville University 320 Porter Ave Buffalo, NY 14201