[Ifeffit] Ifeffit Digest, Vol 136, Issue 11

Bruce Ravel bravel at bnl.gov
Wed Jun 18 08:38:37 CDT 2014

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.


  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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