[Ifeffit] Re: about atoms.inp data of As2O3 (arsenious oxide)

Bruce Ravel bravel at anl.gov
Mon May 8 10:38:48 CDT 2006

On Monday 08 May 2006 08:47, you wrote:
> I am a Ph.D. student in Gwangju Institute Science and Technology, South
> Korea. I have been tried to analyze my EXAFS sample with reference of As2O3
> (arsenious oxide) obtained from "The Atoms.inp Archive
> (http://cars9.uchicago.edu/~newville/adb/search.html). But I could not run
> the feff in the Artemis (version 0.8.006) successfully with the As2O3 atoms
> file. Could you let me know how to solve the problem? It would be very
> honor to me if you let suggest a clue for the problem, sir.


This is the sort of question that should be asked on the Ifeffit mailing list,
so I am taking the liberty of CCing my answer there.

I agree that the input file for As2O3 from the database is wrong.  It
generates an obviously incorrect list of coordinates.  You need to go to the
crystallography literature and find the correct data for that structure.

There is nothing wrong (at least with respect to this question!) with
Artemis.  It seems likely that the problem is with the reliability of the data
for As2O3 in the database.


 Bruce Ravel  ---------------------------------------------- bravel at anl.gov

 Molecular Environmental Science Group, Building 203, Room E-165
 MRCAT, Sector 10, Advanced Photon Source, Building 433, Room B007

 Argonne National Laboratory         phone and voice mail: (1) 630 252 5033
 Argonne IL 60439, USA                                fax: (1) 630 252 9793

 My homepage:    http://cars9.uchicago.edu/~ravel 
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/

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