[Ifeffit] Web Atoms 1.8 vs Demeter 0.9.26: feff output are not same
bravel at bnl.gov
Fri Dec 16 09:48:38 CST 2016
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.
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?
Bruce Ravel ------------------------------------ bravel at bnl.gov
National Institute of Standards and Technology
Synchrotron Science Group at NSLS-II
Building 743, Room 114
Upton NY, 11973
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