July 2009 - Ifeffit - millenia.cars.aps.anl.gov

Got Athena data plotted
by abhijeet gaur 27 Oct '09

27 Oct '09

Thanks a lot kicaj, I followed the procedure step by step and I got the data plotted in Excel. Thanks again Kicaj. Abhijeet

3 2

conventional unit cell to primitive cell
by Mudit Dixit 30 Jul '09

30 Jul '09

Dear sir , If you have found any way convert conventional unit cell to primitive cell please tell me I am also looking for it. I have material studio if you know how to do it material studio please tell me. -- With Best Regards, Mudit Dixit JRF c/o Dr. Saurav Pal Physical Chemistry Division, Center For Excellence in Advance Computing PUNE ,INDIA

2 1

Re: [Ifeffit] NLEG
by Rafael Rodríguez Pappalardo 30 Jul '09

30 Jul '09

Dear Eugenio, which compiler was used to compile FEFF? I have "solved" the problem compiling with Intel Fortran with -O0. Best regards, Rafael -- Dr. Rafael R. Pappalardo Dept. of Physical Chemistry, Univ. de Sevilla (Spain) e-mail: rafapa(a)us.es

1 0

Comparing similar peak positions in Fourier transform with fitting results
by Hashem Stietiya 29 Jul '09

29 Jul '09

Greetings to all, I am working on Zn binding to Fe and Al oxides and I am trying to fit the second and third shells. I have three spectra from three samples that differ in a particular treatment. Visually speaking, the Fourier transforms for all these spectra show second and third shells at 2.6 and 3.2A (uncorrected for phase shift), respectively. I fit the second shell with Fe and the third shell with Al. From the fitting results I obtained the Zn-Fe and Zn-Al radial distances for the second and third shells. However, these Zn-Fe and Zn-Al radial distances were different among the samples. For example, the Zn-Fe radial distance was 3.18A for sample 1, 3.44A for sample 2 and 3.51A for sample 3. My question is: if the peaks in the Fourier transforms are at the same position for all samples, why is it that the fitting shows that the radial distances are actually different? NOTE: I fit the 1st,2nd and 3rd shells(R range:1.0-3.2A) together. Thank you, Hashem Stietiya School of Plant, Soil and Environmental Sciences Louisiana State University

3 2

Re: [Ifeffit] background subtraction
by umesh palikundwar 28 Jul '09

28 Jul '09

Go through the Athena Manual and the project files therein. Umesh > From: ifeffit-request(a)millenia.cars.aps.anl.gov > Subject: Ifeffit Digest, Vol 77, Issue 26 > To: ifeffit(a)millenia.cars.aps.anl.gov > Date: Sun, 26 Jul 2009 12:00:02 -0500 > > 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. background subtraction (yavuz al) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Fri, 24 Jul 2009 16:04:41 -0700 > From: yavuz al <yavuzal1(a)hotmail.com> > Subject: [Ifeffit] background subtraction > To: <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <BLU116-W2649DF9BAA31B6973E611892190(a)phx.gbl> > Content-Type: text/plain; charset="windows-1252" > > > Hi all, > > I have some Zn L2-L3-edge XANES spectra. I am not sure how to remove the > background and normalize these data using athena?If you can help me about this I will be very glad > > thanks > yavuzz > _________________________________________________________________ > Windows Live? SkyDrive?: Store, access, and share your photos. See how. > http://windowslive.com/Online/SkyDrive?ocid=TXT_TAGLM_WL_CS_SD_photos_072009 >

1 0

edge height proportional to the molar density?
by Haiyan Zhao 25 Jul '09

25 Jul '09

I am wondering whether the edge height could be used to estimate molar density or not. If so, is there any reference about such kind of calculation? Thanks! Haiyan

4 3

background subtraction
by yavuz al 24 Jul '09

24 Jul '09

Hi all, I have some Zn L2-L3-edge XANES spectra. I am not sure how to remove the background and normalize these data using athena?If you can help me about this I will be very glad thanks yavuzz _________________________________________________________________ Windows Live™ SkyDrive™: Store, access, and share your photos. See how. http://windowslive.com/Online/SkyDrive?ocid=TXT_TAGLM_WL_CS_SD_photos_072009

1 0

Sorry
by Chris Patridge 23 Jul '09

23 Jul '09

I forgot to post a bitmap of the spectra of the previous message. Thank you all. -- Christopher J. Patridge Graduate Student SUNY Buffalo - Dept of Chemistry 716-645-6800 x 2110 315-529-0501

3 2

Proper data processing in Athena with large pre-edge features
by Chris Patridge 22 Jul '09

22 Jul '09

Hi everyone, I am working on Vanadium K-edge EXAFS with various VxOx oxides. My question concerns deciding E0 and background spline in Athena. The K edge at 5465eV has a large peak before the edge jump and when subtracting the background and moving to K-space using the default settings, the Bkgd looks incorrect. Any suggestions on how to set the background for further processing? Thank you everyone as this is my firstpost and first EXAFS analysis, -- Christopher J. Patridge Graduate Student SUNY Buffalo - Dept of Chemistry 716-645-6800 x 2110 315-529-0501

1 0

Re: [Ifeffit] Ifeffit Digest, Vol 77, Issue 19
by abhijeet gaur 21 Jul '09

21 Jul '09

Re :inquire (Makoto Matsuura) Dear Makoto, I also encountered the same problem you are facing now. The basic problem is that when you save k chik or k2 chik in Athena and then get it imported in Artemis then the data is already k weighted and when you again try to weight it in Artemis, the data gets disturb. So, you have to save simply chik of your data in Athena and then import it into Artemis.Then in Artemis you can weight your data as you have done in Athena and it will look same as Athena plot. Also from Artemis you can select the groups of which you which you need chi k or chir and then you can go for option save selected groups in Artemis. You will get all the data in one file . then you cam import it in Origin or any other software by import single ascii option. In your case you save chir data the real part, imaginary part also got saved with magnitude, so if you need your fourier transform as seen in Athena, you just plot the magnitude column with data. I think this will work Abhijeet Gaur School of Studies in Physics Vikram University Ujjain ( India) On 7/21/09, ifeffit-request(a)millenia.cars.aps.anl.gov < 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. inquire (Makoto Matsuura) > > > ---------------------------------------------------------------------- > > Message: 1 > Date: Tue, 21 Jul 2009 15:28:34 +0900 > From: "Makoto Matsuura" <m_matsuura(a)imr.tohoku.ac.jp> > Subject: [Ifeffit] inquire > To: <ifeffit(a)millenia.cars.aps.anl.gov> > Message-ID: <000601ca09cc$790f3aa0$6b2dafe0$(a)tohoku.ac.jp> > Content-Type: text/plain; charset="us-ascii" > > Hi! > > I'm annoyed with the mismach of Fourier transform between Athena and > Arthemis. The k-weighting (k^1), k-window( Kaiser Bessel) and k-range are > kept same for both. The input chi-data and resultant Fourier transforms are > attached. > > One more question of Arthemis is that when I try to output data of chi(k) > or chi(r) from menu of File, null data file comes out while right data can > be obtained for the fitted data. How can I get data of chi(k) or chi(r) in > ascii format for Arthemis? Thank you. > ======================================================================== > Makoto Matsuura > > IMR Tohoku Univ. Sendai, Japan > > ========================================================================= > >

1 0