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

16 Dec 2016

      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:
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:

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