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