Re: [Ifeffit] amorphous metal alloys EXAFS spectra to be fitted with Artemis

2013-08-25 Thread Dr. Dariusz A. Zając
Hi Piotr, Matt wrote everything, but I have 2 small comments: - Fe environment if it is oxide or metallic state can be visible directly from the distance in most cases. - Piotr, you wrote nothing about composition (and detection method and preparation of the sample for the experiment) - only

Re: [Ifeffit] artemis can not use a cif file

2013-04-23 Thread Dr. Dariusz A. Zając
Hi Shaofeng, feff, because I suppose you stacked in this moment of paths' calculations, is not suitable for partial occupancy. There are already few discussions and tutorial about it (see below) - try to find something about doping. In principle the partial occupancy and doping can be in the

Re: [Ifeffit] Calculation of the doping level

2013-04-18 Thread Dr. Dariusz A. Zając
Dear Bruce, Dear Matt, thank you for answers. Short comments to yours: I think there is a small problem is what you wrote here. The cluster you describe is consistent with 0.56 at% doping but also with anything smaller. A more pedantically correct way of describing the cluster you

[Ifeffit] Calculation of the doping level

2013-04-17 Thread Dr. Dariusz A. Zając
Dears, there are already few posts about the doping, simulation of the doping and showing how to prepare the feff.inp file for doped material, but I would like to ask about the opposite situation for low doped materials - how to calculate the doping level from feff.inp file (from the list of

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

2013-04-11 Thread Dr. Dariusz A. Zając
Hi, in Athena you can still normalize data, plot together, etc, but due to that lines L2 and L3 are very closed you will observe no EXAFS oscillations. In opposite I use Athena and Artemis to analyse EXAFS on e.g. O K edge L edges for EXAFS are useful for mainly 5d and actined elements...

Re: [Ifeffit] Error in second shell fit

2013-02-20 Thread Dr. Dariusz A. Zając
. Dariusz A. Zając ki...@ifj.edu.pl mailto:ki...@ifj.edu.pl wrote: Hi, could you check if the same error appears if you give the Rmax of, let's say, 8A or even 6.5A? For higher R, the paths sometimes does not look like a single gaussian peak, but has some kind of satellites. You

Re: [Ifeffit] phase correction

2013-02-20 Thread Dr. Dariusz A. Zając
-原始邮件- *发件人:* \Dr. Dariusz A. Zając\ ki...@ifj.edu.pl *发送时间:* 2013年2月20日 星期三 *收件人:* XAFS Analysis using Ifeffit ifeffit@millenia.cars.aps.anl.gov *抄送:* *主题:* Re: [Ifeffit] phase correction Shaofeng, would be nice if you would specify you question/problem

Re: [Ifeffit] Error in second shell fit

2013-02-20 Thread Dr. Dariusz A. Zając
Christopher J. Patridge, PhD NRC Post Doctoral Research Associate Naval Research Laboratory Washington, DC 20375 Cell:315-529-0501 tel:315-529-0501 On 2/20/2013 3:13 AM, Dr. Dariusz A. Zając wrote: Dev, I work with older Ifeffit version

Re: [Ifeffit] Error in second shell fit

2013-02-19 Thread Dr. Dariusz A. Zając
Hi, could you check if the same error appears if you give the Rmax of, let's say, 8A or even 6.5A? For higher R, the paths sometimes does not look like a single gaussian peak, but has some kind of satellites. You have to also remember that each path consists of the real and imaginary part.

Re: [Ifeffit] problem of paths calculation

2013-02-17 Thread Dr. Dariusz A. Zając
Dear Shaofeng, you should take a cluster size in respect of the cell size. The nearest Ni ion is at ~10.2A from induced one. You can also remove poteniatl with Ni from feff input kicajfile. W dniu 13-02-17 04:00, wangshaof...@iae.ac.cn pisze: Hello Bruce, I am using demeter-atoms to

Re: [Ifeffit] problem of paths calculation

2013-02-17 Thread Dr. Dariusz A. Zając
Dear Shaofeng, you should take a cluster size in respect of the cell size. The nearest Ni ion is at ~10.2A from induced one. You can also remove poteniatl with Ni from feff input file. kicaj W dniu 13-02-17 04:00, wangshaof...@iae.ac.cn pisze: Hello Bruce, I am using demeter-atoms to

Re: [Ifeffit] Basic question in normalization and background removal

2013-02-07 Thread Dr. Dariusz A. Zając
Dear Cyril, I think you should read about normalization of XANES (NEXAFS) spectra at soft X-rays. It is a common problem of normalization with the short post-edge region. There are few tricks. I think you can find answer in already published articles (as an example)

Re: [Ifeffit] {Spam?} {Disarmed} How to do with diffraction peak

2012-12-10 Thread Dr. Dariusz A. Zając
Definitely XRD peaks are not EXAFS oscillations, thus you should exclude them from data analysis. The simplest way is to use deglitching tool from Athena. More complicated one is to subtract peaks (if you know very well their shapes). If you have still access to the experiment - tray to

Re: [Ifeffit] feff user mailing list

2012-11-02 Thread Dr. Dariusz A. Zając
Dear Enyuan, have you tried this address: http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit ? regards Dariusz W dniu 12-11-02 04:29, Enyuan Hu pisze: Dear all, I'm trying to join the mailing list for FEFF users. A search in Google led me to the the address

Re: [Ifeffit] question for ifeffit mailing list - ATHENA NORMALIZATION

2012-08-07 Thread Dr. Dariusz A. Zając
would be nice to see this effect on the picture (but please not as attachments). Did you check if normalization is done properly. What is the edge jump of not normalized spectrum? W dniu 12-08-07 15:33, Marie Zwetsloot pisze: *Is there a way through which I can control that my norm(E) only has

Re: [Ifeffit] How to use ATOM on this file?

2012-05-05 Thread Dr. Dariusz A. Zając
Hi Wei Li, I guess that ATOM makes some errors about atoms laying too close? Am I right? (sorry I can not check cif file now) Could you write something more about the problem and sample? If I understood you want to create a Al doped Zn compound - in the archive of this mailing list are some

Re: [Ifeffit] first official relezse of my new software

2012-04-22 Thread Dr. Dariusz A. Zając
yes, I did, and I hope it is not an index of quality of the program ;) cheers kicaj W dniu 12-04-21 23:51, Ravel, Bruce pisze: PS: Did everyone notice how I misspelled release in the subject line? Yup, this is certainly a quality operation I'm running here!:)

Re: [Ifeffit] running ifeffit under 64-bit windows7

2012-03-10 Thread Dr. Dariusz A. Zając
Hi, maybe these below clarify a little bit the problem, but the problem sounds very intriguing http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2004-July/005729.html http://millenia.cars.aps.anl.gov/pipermail/ifeffit/2005-October/006613.html

Re: [Ifeffit] running ifeffit-1.2.11 under 64-bit Windows 7

2012-03-07 Thread Dr. Dariusz A. Zając
Dear Sameh, I use also 64 bit Win7 and I do not observe any strange behaviour. All results I got are reasonable, and fitting with different models/starting parameters gives me the same final results (for the same sample, of course). More, I can compare results under Win Xp (old computer) with

Re: [Ifeffit] inquire for the EXAFS of the mixture of species

2012-03-07 Thread Dr. Dariusz A. Zając
Hi winejia, it is trivial but at the same time hard problem to solve. There are 2 ways: using Athena and using Artemis Using Athena you have measured your sample and all possible references. The result comes from the fit of the linear combination of your references. Using Artemis is similar but

Re: [Ifeffit] Coordination numbers using Artemis and sixpack

2012-03-05 Thread Dr. Dariusz A. Zając
Dear user, I do in this way: I measure the sample with known structure (known N values), from the fit I determine SO2 parameter. Then, with the same experimental conditions I measure the interesting me sample, and fit in the Artemis with fixed SO2 paremeter. Depends on the structure I keep N

Re: [Ifeffit] Artemis: How to treat Neglected? DS path

2012-02-03 Thread Dr. Dariusz A. Zając
Have you checked the value of the degeneracy of this path? IMHO A-B-C-A and A-C-B-A paths are identical best regards Dariusz W dniu 12-02-03 09:31, Takahide Yamaguchi pisze: Dear all, I have been analyzing some EXAFS data based on crystal structure by Artemis. The model construction and

Re: [Ifeffit] Sudden Difficulty with Importing Data into Athena

2012-02-02 Thread Dr. Dariusz A. Zając
check the data, if at the end of files are some zeros or strange numbers or even empty line(maybe). That what you described can be exactly caused by problem with the data in file, eg. injection during measurements W dniu 12-02-02 18:22, Tony Kelly pisze: Hopefully this is not long winded,

Re: [Ifeffit] Sudden Difficulty with Importing Data into Athena

2012-02-02 Thread Dr. Dariusz A. Zając
can you send me this file you can not open? W dniu 12-02-02 20:23, Tony Kelly pisze: 1. I made sure to check the data files for strange behavior, definitely a good idea. I know when I use other software such as ROOT, file structure and pat names can become problems. This didn't fix the

Re: [Ifeffit] Sudden Difficulty with Importing Data into Athena

2012-02-02 Thread Dr. Dariusz A. Zając
Hmm, under Win XP I had no problems to open files, together with the reference. For Tony's data as well as downloaded from internet's one. I'm just thinking - this maybe is some problem with the settings in open window, or with compilation of Athena. About second case I have not to much to

Re: [Ifeffit] beamline for Al EXAFS

2011-10-11 Thread Dr. Dariusz A. Zając
For Al:K edge is rather hard to find a dedicated beamline for XAS. Of course are few where it can be measured, like in Bessy, Berlin U41-PGM, or BL1A in UV-SOR, Okazaki, Japan, or BACH in Elettra, Trieste, Itally. I do not how is situation in America, sorry. In this energy region you have to

Re: [Ifeffit] Energy shift

2011-10-06 Thread Dr. Dariusz A. Zając
Your attachment do not help in this case... Do you know something more about sample? I suppose it is a thin layer. Have you checked if you have no defects, vacancies, etc? I suppose that you can follow instructions given in this post

Re: [Ifeffit] Energy shift

2011-10-05 Thread Dr. Dariusz A. Zając
Hi, could say more precise what kind of energy shift you are talking about? the position of the white line or the Enot in Artemis. How big it is? Which version of Feff do you use? What do you mean writing removing background carefully? Background in the EXAFS fit? Any pictures to illustrate

Re: [Ifeffit] Absorption versus energy plot

2011-10-04 Thread Dr. Dariusz A. Zając
Dear Francisco, after successful simulation with feff9, in the folder where you have input file (feff.inp) you should have a file xmu.dat (in windows version) It is a text file, so you can open it simply with e.g. notepad or import to any graphic program. Using Jfeff use simply:

Re: [Ifeffit] Preparation help with fly ash sample with diluted Tl

2011-09-30 Thread Dr. Dariusz A. Zając
Hi Matt, I didn't know what kind of detector is on 5-BM-D beamline and what the size of the beam is, so my answer was more general, and bases on my experience from Hasylab. I have checked now: Canberra 13-element SSD and 15x5mm2 unfocused. So, I would follow your suggestion and start with

Re: [Ifeffit] Preparation help with fly ash sample with diluted Tl

2011-09-29 Thread Dr. Dariusz A. Zając
Dear Matt, this is very good introduction for fluorescence measurements on diluted samples... Like a tutorial... I just want to add small comments: as I understood the sample is an ash, so maybe will be possible to condense it, e.g. press it into the pellet. If there will be no possible to

Re: [Ifeffit] Spline range?

2011-09-18 Thread Dr. Dariusz A. Zając
Dear Wei, the answer should be - resonable... Everything depends on the data quality, definition of the edge and energy. You have to keep in mind that this subtracts EXAFS oscillations from EXAFS experimental data. So in general, spline line should follow the atomic absorption kicaj W dniu

Re: [Ifeffit] Trouble with Artemis

2011-08-04 Thread Dr. Dariusz A. Zając
... W dniu 11-08-04 08:39, Morgan Scott pisze: Yes they are the same, I have recently dwonloaded the updates it used to work fine. Cant work it out. 2011/8/3 Dr. Dariusz A. Zając ki...@ifj.edu.pl mailto:ki...@ifj.edu.pl plots parameters, options are the same for Artemis and Athena

Re: [Ifeffit] Trouble with Artemis

2011-08-04 Thread Dr. Dariusz A. Zając
effect. sorry I dont have a storage website. regards 2011/8/4 Dr. Dariusz A. Zając ki...@ifj.edu.pl mailto:ki...@ifj.edu.pl so, could you describe a little bit more what and how you make plots and transfer of data between Athena and Artemis? What kind of data you use? *.dat or *.prj

Re: [Ifeffit] Trouble with Artemis

2011-08-04 Thread Dr. Dariusz A. Zając
), and this file import to Artemis. it should help regards W dniu 11-08-04 10:23, Morgan Scott pisze: Hi; THanks I have uploaded the file to http://www.datafilehost.com/download-71acb48a.html perhaps you can have a look at it. regards 2011/8/4 Dr. Dariusz A. Zając ki...@ifj.edu.pl mailto:ki

Re: [Ifeffit] Trouble with Artemis

2011-08-03 Thread Dr. Dariusz A. Zając
plots parameters, options are the same for Artemis and Athena? regards W dniu 11-08-03 08:23, Morgan Scott pisze: Hello; Trying to plot a fit in Artemis. My .dat files appear flat on y= zero in the plot window. they open fine in Athena. Any help would be appreciated. regards

Re: [Ifeffit] Question about shift in E0

2011-06-06 Thread Dr. Dariusz A. Zając
Hi Brandon, before someone gives you correct answer, could you shortly inform us, what is the E0 for reference foil, for each experimental data. As I understand you have a shift of 7eV between samples, but measured on samples, thus would be nice to see what is the shift for reference. The

Re: [Ifeffit] sample preparation for liquid samples

2011-01-11 Thread Dr. Dariusz A. Zając
Hi, you can use the standard sample holder for liquids, or to use something similar I constructed/used in Hasylab. For Mn:K edge you can also think about transmition measurements (if sample holder allows). For the concentrations - similar to solids, IMVHO. However it is good to measure few

Re: [Ifeffit] Origin of terminology self-absorption

2010-11-16 Thread Dr. Dariusz A. Zając
Hi all, I think this comes from the misunderstanding of the effect and the try to explain it as the additional absorption of outgoing light. Am I right? kicaj W dniu 10-11-16 19:19, Scott Calvin pisze: Hi all, As some of you know, I'm currently working on a textbook on XAFS analysis.