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,

Raj