[Ifeffit] Ifeffit Digest, Vol 136, Issue 17

madhusmita sahoo krushna.chem at gmail.com
Sun Jun 22 23:35:52 CDT 2014


Respected Dr. Bruce,
I am looking forward to the updated version with the correction.
Regards
Madhusmita

Regards
Madhusmita Sahoo,
SO/C,TFCS/SND/MSG(22171)
Indira Gandhi Centre for Atomic Research,
Kalpakkam, Tamilnadu


On 21 June 2014 22:30, <ifeffit-request at millenia.cars.aps.anl.gov> wrote:

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>    1. Re: Ifeffit Digest, Vol 136, Issue 11 (Bruce Ravel)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Fri, 20 Jun 2014 17:47:31 -0400
> From: Bruce Ravel <bravel at bnl.gov>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Ifeffit Digest, Vol 136, Issue 11
> Message-ID: <53A4ABF3.4070901 at bnl.gov>
> Content-Type: text/plain; charset=ISO-8859-1; format=flowed
>
>
> Well, not only was the shift vector not working, it seems I had somehow
> neglected to even implement it in Demeter!  It's amazing what can go
> unnoticed and for how long.
>
> This will be fixed in the next release.  Thank you, Madhusmita, for
> bringing this to my attention.
>
> B
>
>
> On 06/18/2014 09:38 AM, Bruce Ravel wrote:
> > On 06/18/2014 07:52 AM, madhusmita sahoo wrote:
> >> Contd- Crystallographic input for a structure having screw axis and
> >> co-ordinates shifted by certain amount
> >> Dear sir,
> >>   herewith I am attaching two input files. The first one  with the name
> >> wyckoff .inp generates The first co-ordination sphere at 1.9465 angstrom
> >> with degenracy of 6.
> >> According to crystal structure data anatase structure should have 4
> >> oxygens at 1.9339 angstrom and 2 oxygens at 1.9796 angstrom.
> >> So, I tried with the crystal input from the latest PDF-4+2013
> >> database(attaching the PDF as word file for your ref.
> >> That (  inp file - attached)eventually generates the required
> >> co-ordination sphere with 4 oxygen at 1.3964( as against the XRD data of
> >> 1.9339) and 2 oxygen at 1.8925(aginst the XRD data from PDf-4+2013 of
> >> 1.9796 angstrom)
> >
> > You seem to be asking about Atoms' use of the shift vector.
> > Specifically, you seem to be asking whether the shift vector is
> > working correctly.
> >
> > If so, that appears to be a legitimate question and the answer appears
> > to be /no/.  Sigh....  I will look into it and try to have that fixed
> > in time for the next release.
> >
> > Cheers,
> > B
> >
> >
> >
>
>
> --
>   Bruce Ravel  ------------------------------------ bravel at bnl.gov
>
>   National Institute of Standards and Technology
>   Synchrotron Science Group at NSLS --- Beamlines U7A, X24A, X23A2
>   Building 535A
>   Upton NY, 11973
>
>   Homepage:    http://xafs.org/BruceRavel
>   Software:    https://github.com/bruceravel
>
>
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> End of Ifeffit Digest, Vol 136, Issue 17
> ****************************************
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