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, <ifeffit-request@millenia.cars.aps.anl.gov> wrote:
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Today's Topics:

   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 <rajrk37@gmail.com>
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:
        <CAAW7+QO1uSwLVz2m8pRpAsZisFVpheU3=gDbsGgJebSZbbewpQ@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 <bravel@bnl.gov>
To: XAFS Analysis using Ifeffit <ifeffit@millenia.cars.aps.anl.gov>
Subject: Re: [Ifeffit] Web Atoms 1.8 vs Demeter 0.9.26: feff output
        are not same
Message-ID: <584b756d-7c2b-8377-a2ff-5a023218f8e0@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


--
  Bruce Ravel  ------------------------------------ bravel@bnl.gov

  National Institute of Standards and Technology
  Synchrotron Science Group at NSLS-II
  Building 743, Room 114
  Upton NY, 11973

  Homepage:    http://bruceravel.github.io/home/
  Software:    https://github.com/bruceravel
  Demeter:     http://bruceravel.github.io/demeter/


------------------------------

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End of Ifeffit Digest, Vol 166, Issue 12
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