HI, all I am a beginner user of Athena and Artemis and ATOMS. It is very nice to find Athena and Artemis manuals, they are helpful: 1. Do you have FeS2 and other Fe mineral EXAFS data as described in your manual, and associated data files, so that I can practice following your manual. 2. When I ran ATOMS standing alone, to input the crystal structure data that have more than 7 atom sites. I could not add a site by clicking "Add a Site" button, is there a problem for ATOMS, or it may be related to our SRNL security system. 3. Currently, my project is to study U adsorption to natural organic matter and minerals (e.g., goethite) surfaces, do you have any template files available for calculating FEFF or if you can instruct me where I can start for such systems: for example, uranyl-C or uranyl-goethite surfaces. 4. How to define the fitting models and GDS parameters for such U systems. Thanks you so much for your help. Dien Li, Ph.D. Fellow Scientist Environmental Sciences and Biotechnology Savannah River National Laboratory Aiken, South Carolina, 29808 Tel: 803-725-7520
On 06/06/2014 12:31 PM, Dien.Li@srs.gov wrote:
1. Do you have FeS2 and other Fe mineral EXAFS data as described in your manual, and associated data files, so that I can practice following your manual.
Go to http://bruceravel.github.io/demeter/ Scroll down to "Documentation". There you will find a list of useful stuff. One of the useful things is a link to a zip file containing all the data from my XAS Education site (http://bruceravel.github.io/XAS-Education/) FeS2 is in there.
2. When I ran ATOMS standing alone, to input the crystal structure data that have more than 7 atom sites. I could not add a site by clicking "Add a Site" button, is there a problem for ATOMS, or it may be related to our SRNL security system.
This is a known bug in 0.9.18. It is already fixed and will be part of the next release of the Windows installer.
3. Currently, my project is to study U adsorption to natural organic matter and minerals (e.g., goethite) surfaces, do you have any template files available for calculating FEFF or if you can instruct me where I can start for such systems: for example, uranyl-C or uranyl-goethite surfaces.
I would start by reading papers by Shelly Kelly on such systems. This (http://dx.doi.org/10.1016/S0166-2481(10)34014-1) review article by her is a treasure trove of the sort of information you are looking for. In fact, if you are doing XAS on uranium in natural systems and you don't already have a copy of that article already in front of you, I'd worry that you are not using your time well.
4. How to define the fitting models and GDS parameters for such U systems.
Again, read Shelly's papers. Also, please read this: http://bruceravel.github.io/demeter/pods/help.pod.html particularly the bit under the "How to ask for help" heading. There, I give some suggestions for how and why NOT to ask vague, open-ended questions. B -- Bruce Ravel ------------------------------------ bravel@bnl.gov National Institute of Standards and Technology Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2 Building 535A Upton NY, 11973 Homepage: http://xafs.org/BruceRavel Software: https://github.com/bruceravel
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Dien.Li＠srs.gov