Jin, There are many ways to do this with a bit of coding, or you can use tools available such as: http://isaacs.sourceforge.net/user.html or VMD (I believe can do it with http://www.ks.uiuc.edu/Research/vmd/plugins/gofrgui/) or with some effort at installation this gem from Simon Billinge et al.: http://www.diffpy.org/products/pdfgui.html. These may need a small effort to convert from cif to satisfy their input needs. There are some idl/python routines on the web if you want to search for ‘radial distribution functions’.
Craig On Jul 12, 2015, at 11:12 PM, Peng, Jin <jpe...@tulane.edu<mailto:jpe...@tulane.edu>> wrote: Dear All, Sorry not a direct Rietveld question, but I hope somebody can help. I am trying to calculate the pair distribution function based on the cif file. The cif file was derived from DFT calculation. Anyone know how to do it? Thanks a lot! Best wishes! Jin ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com<mailto:alan.he...@neutronoptics.com>> Send commands to <lists...@ill.fr<mailto:lists...@ill.fr>> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ Please do NOT attach files to the whole list <alan.he...@neutronoptics.com> Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/ ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
