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

2016-12-16 Thread Bruce Ravel

On 12/16/2016 12:55 PM, Raj kumar wrote:

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.


Hi Raj,

But they are /the/ /same/ structure, so they give the same XAFS results, 
which is the problem that all the versions of Atoms intend to solve. 
Again, I don't think there is anything wrong that needs my attention.


Cheers,
B

--
 Bruce Ravel   bra...@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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Re: [Ifeffit] Ifeffit Digest, Vol 166, Issue 12

2016-12-16 Thread Raj kumar
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:
>  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
> -- next part --
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> Name: YbVO4-Web atoms_1.8.inp
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> attachments/20161216/6d9ca788/attachment-0002.obj>
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> Name: YbVO4-Demeter.inp
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> attachments/20161216/6d9ca788/attachment-0003.obj>
>
> --
>
> 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

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 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   bra...@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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[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
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


YbVO4-Web atoms_1.8.inp
Description: Binary data


YbVO4-Demeter.inp
Description: Binary data
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