Re: [Ifeffit] Ifeffit Digest, Vol 136, Issue 17

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, wrote:

Send Ifeffit mailing list submissions to ifeffit@millenia.cars.aps.anl.gov

To subscribe or unsubscribe via the World Wide Web, visit http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit or, via email, send a message with subject or body 'help' to ifeffit-request@millenia.cars.aps.anl.gov

You can reach the person managing the list at ifeffit-owner@millenia.cars.aps.anl.gov

When replying, please edit your Subject line so it is more specific than "Re: Contents of Ifeffit digest..."

Today's Topics:

1. Re: Ifeffit Digest, Vol 136, Issue 11 (Bruce Ravel)

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

Message: 1 Date: Fri, 20 Jun 2014 17:47:31 -0400 From: Bruce Ravel To: XAFS Analysis using Ifeffit Subject: Re: [Ifeffit] Ifeffit Digest, Vol 136, Issue 11 Message-ID: <53A4ABF3.4070901@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@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

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

_______________________________________________ Ifeffit mailing list Ifeffit@millenia.cars.aps.anl.gov http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit

End of Ifeffit Digest, Vol 136, Issue 17 ****************************************