Re: [Ifeffit] Ifeffit Digest, Vol 166, Issue 12

2016-12-16 Thread Raj kumar
fit mailing domain but the message > was not get circulated. Hence, I writing this problem to you. > > With regards, > Raj > -- next part -- > An HTML attachment was scrubbed... > URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/ > attachments/

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

2016-12-16 Thread Bruce Ravel
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

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

2016-12-16 Thread Raj kumar
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