Hi Bruce,
Thanks for the explanation. Yes, both files are generating the same kind of
output but the positioning of atoms can mislead in the context of
structure. That's why i have raised the question.
Regards,
Raj
On 16 December 2016 at 16:48,
wrote:
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> Today's Topics:
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>1. Web Atoms 1.8 vs Demeter 0.9.26: feff output are not same
> (Raj kumar)
>2. Re: Web Atoms 1.8 vs Demeter 0.9.26: feff output are not same
> (Bruce Ravel)
>
>
> --
>
> Message: 1
> Date: Fri, 16 Dec 2016 16:34:32 +0100
> From: Raj kumar
> To: ifeffit@millenia.cars.aps.anl.gov
> Subject: [Ifeffit] Web Atoms 1.8 vs Demeter 0.9.26: feff output are
> not same
> Message-ID:
> bsggjebszbbe...@mail.gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> 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,
> Raj
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> --
>
> Message: 2
> Date: Fri, 16 Dec 2016 10:48:38 -0500
> From: Bruce Ravel
> To: XAFS Analysis using Ifeffit
> Subject: Re: [Ifeffit] Web Atoms 1.8 vs Demeter 0.9.26: feff output
> are not same
> Message-ID: <584b756d-7c2b-8377-a2ff-5a023218f...@bnl.gov>
> Content-Type: text/plain; charset=windows-1252; format=flowed
>
> 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
