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

(no subject)
by Zhaomo Tian 04 Jan '13

04 Jan '13

3 2

Cu fitting with and without CO adsorption
by Zhaomo Tian 04 Jan '13

04 Jan '13

1 0

Understanding effect of dopant using ARTEMIS
by Devender 03 Jan '13

03 Jan '13

Hi, Happy new year! I am a graduate student in material science at RPI. I am interested in understanding doping of elements in bismuth telluride (Bi2Te3). By understanding I mean, where it is going (interstitial sites or replacing any element in crystal) and what it is doing (changing band structure, electronic states etc.). For that, we carried experiments at beamline X19A at BNL couple of months ago. On primary analysis using ATHENA, we see some indications of interestitial site occupancy (attached is ChiR vs radial distance plots). To confirm this hypothesis, I am thinking of simulating spectra using ARTEMIS. Plan is- 1) First, match spectra of bismuth telluride with standard 2) Add dopant at interstitial sites and other possible sites, and simulate spectra to see if it matches with experimental spectra. I am seeking help/guidance on following, 1) Getting started with ARTEMIS- I have started learning ARTEMIS but still don't understand a lot of parameters. I will appreciate if someone can send me tutorials on recent version of ARTEMIS, feff tutorials on some websites are for command line version. I don't understand many of the parameters in ARTEMIS and any detailed tutorial will really help. I don't want to tweak parameters without understanding them completely. 2) Input atom file for ARTEMIS- I have cif file for Bi2Te3, how can I import that in "ATOMS" for making input file for ARTEMIS? Once I can create Bi2Te3 crystal using ATOMS, I think I can add Cl (dopant) to simulate other spectra easily. I would love to hear any feedback on approach too. Thanks and regards, Devender www.rpi.edu/~devend/

2 1

background subtraction process in Athena
by Zhaomo Tian 03 Jan '13

03 Jan '13

3 2

Demeter 0.9.14
by Bruce Ravel 02 Jan '13

02 Jan '13

Happy New Year everyone! Today I am releasing version 0.9.14 of Demeter and of the software built from it, including Athena, Artemis, and Hephaestus. I just tagged the 0.9.14 release at my GitHub page https://github.com/bruceravel/demeter I have built an Updater package for the Windows users. The Updater can be downloaded from http://bruceravel.github.com/demeter/ If you have not currently running version 0.9.13.1, you MUST download and install the Installer package before installing the new Updater. This release incorporates A LOT of changes. See https://github.com/bruceravel/demeter/blob/master/Changes.org If you requested a feature or reported a bug in the last 3 months, I believe you will find your issue addressed in this release. Most significantly, I believe that I have fixed the MinGW DLL conflict issue that was discussed starting at the end of November. I'd like to thank Greg Hutchings for his help tracking down that problem and testing my solution. Cheers, B PS: My hope for the next release is to begin supporting Matt's Larch project, which he announced here about two weeks ago. That will be a work in progress for a while to come, but the adventuresome may be interested in jumping on that boat as soon as possible! -- Bruce Ravel ------------------------------------ bravel(a)bnl.gov National Institute of Standards and Technology Synchrotron Methods Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel

1 0

copper 1st shell coordination number
by Zhaomo Tian 02 Jan '13

02 Jan '13

2 1

copper 1st shell coordination number
by Zhaomo Tian 01 Jan '13

01 Jan '13

2 1

(no subject)
by Zhaomo Tian 01 Jan '13

01 Jan '13

1 0

Demeter installation (under Ubuntu)
by Denis Testemale 01 Jan '13

01 Jan '13

Dear Bruce and mailing list members, I'd like to report about the installation of the Demeter package under Ubuntu where everything went smoothly but a few glitches... ## Background: Ubuntu 12.10 Quantal, 3.5.0-19-generic with everything up to date as of today (December 18th). Demeter 0.9.14 (pulled from git today). I have Horae package installed and running (from Carlo's repos). I followed specific Ubuntu instructions at https://gist.github.com/3959252 (Dave Hughes' installation guide) ##First, one comment. You need to have the package gnuplot-x11 installed. For some reason, it was not installed in my case (although gnuplot was). This lead to many error messages during the './Build test' loop, and obviously the impossibility to plot anything when running (D)athena/artemis/hephaestus. At that time I did not think to try the change of the plotwith variable (gnuplot -> pgplot) as discussed in a previous ifeffit thread. I since reinstalled Ubuntu and this time installed gnuplot-x11 before Demeter. ##Then, a possible bug. It is reproducible everytime: - I launch Dathena from the command line without specifying the name of the project I want to open - I try to open a project (an old style Athena project) from the GUI (for example located at /home/denis/pathtothefolder/athena.prj) - I get an error message (a pop-up window, the terminal is quiet) saying '/home/denis/athena.prj is not readable', i.e. it looks for my file in my home folder and doesn't take into consideration the path to the file I input in the 'import data' dialog. - if I copy athena.prj from /home/denis/pathtothefolder/ to /home/denis/ then it works. - a workaround is: 'dathena /home/denis/pathtothefolder/athena.prj' In the case of Dartemis, it is a bit different: - if I try to open an old-style Artemis project through the dedicated old style import module (say, /home/denis/pathtothefolder/artemis.apj), there is a message at the bottom of the main Dartemis window saying: '/home/denis/artemis.apj is not an old style fitting project file'. Again it misses the complete path to the file. - if I try to open an old-style Artemis project through the 'open project of data' module, Dartemis crashes saying (in the terminal): Can't open($fh, '/home/denis/artemis.apj'): Aucun fichier ou dossier de ce type at /home/denis/perl5/lib/perl5/x86_64-linux-gnu-thread-multi/Demeter/Files.pm line 89 Actually, the crash may not be a bug as I am trying to open an old Artemis project through the bad channel obviously, but notice that the path to the file it refers to is again wrong. ## I must add that my first installation of Demeter (before I reinstalled Ubuntu) was global (not following the non root specific commands of Dave Hughes' installation guide) and I already had this problem. Let me know if you want me to try different things to track the problem down. Many thanks. Cheers Denis -- Denis Testemale Institut Néel FAME beamline at ESRF +33 476 881 045

3 3

The degeneracy and the coordination number
by Zhaomo Tian 26 Dec '12

26 Dec '12

5 4