[Ifeffit] Help

Bruce Ravel bravel at bnl.gov
Fri Jun 6 11:55:28 CDT 2014

On 06/06/2014 12:31 PM, Dien.Li at 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

One of the useful things is a link to a zip file containing all the
data from my XAS Education site

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

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:
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.


  Bruce Ravel  ------------------------------------ bravel at 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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