[Ifeffit] Web Atoms 1.8 vs Demeter 0.9.26: feff output are not same

Raj kumar rajrk37 at gmail.com
Fri Dec 16 09:34:32 CST 2016

Dear All,

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 already posted this query in the ifeffit mailing domain but the message
was not get circulated. Hence, I writing this problem to you.

With regards,
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