On 06/28/2014 07:59 AM, madhusmita sahoo wrote:
One more problem is there, when i am saving the data in atoms and
reopening it, the Z co-ordinate of Ti site is getting changed from
-0.125 to 0.875 automatically.
That's not a problem. Those are the same coordinate.
> I have tried the 64 bit version of Demeter 0.9.20. Initially when i
> entered all the details for anatase, it gave the required paths. But
> when i pressed first hit button it showed perl has stopped working.
> so i cancelled and it got closed. after that when i am trying to run
> atoms I am not getting the required paths. rather I am facing the
> same old problem of having 6 oxygen atoms in the first co-ordination
> instead of 4 and 2 oxygen atoms at different R( i.e 1.9339 and
> 1.9796). Attaching the input file and the generated paths.
It occurs to me that this may answer your question:
http://bruceravel.github.io/demeter/artug/extended/fuzzy.html
That is, I suspect that you have been asking about a documented feature
of Artemis, but that I have not been understanding your question.
B
--
Bruce Ravel ------------------------------------ bra...@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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