On 12/16/2016 10:34 AM, Raj kumar wrote:
Recently, i found out that feff.inp generated by web atoms and Demeter
0.9.26 are not the same. My main worry is in the position of atoms. For
evidence, i am attaching YbVO4 (*feff.inp*) files generated by both web
atoms and Demeter. With this kind of zircon type structure, one would
except V1_2 at position *x/2+c/4* (3.85250). In web atoms generated
file, i could see this relation clearly, while in Demeter generated file
the relation reads like *x/2+y/2+c/4* instead of earlier condition.
Furthermore, all atoms (except few) are represented with three
coordinated position for Demeter generated file instead of two
coordinated position.
Hi Raj,
I don't acknowledge that there is a problem. It is certainly true that
the two files have the atoms list rotated by 45 degrees relative to one
another, but all the distances are the same. Although I only
investigated at the level of running feff on each one and examining the
first few dozen items in the path list, it seems these two feff input
files yield identical results.
So ... what's the problem?
B
--
Bruce Ravel bra...@bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Building 743, Room 114
Upton NY, 11973
Homepage:http://bruceravel.github.io/home/
Software:https://github.com/bruceravel
Demeter: http://bruceravel.github.io/demeter/
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