Dear Jin, Pdfgui works directly with the cif file. You only need a scientific version of python to make it run (already included in the windows version) Good luck Monica
--- Monica Dapiaggi > Il giorno 13/lug/2015, alle ore 05:33, "Brown, Craig" <craig.br...@nist.gov> > ha scritto: > > 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> 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> >> 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/ >> ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > 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/ > ++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++ > **************** Per destinare il 5x1000 all'Universita' degli Studi di Milano: indicare nella dichiarazione dei redditi il codice fiscale 80012650158. http://www.unimi.it/13084.htm?utm_source=firmaMail&utm_medium=email&utm_content=linkFirmaEmail&utm_campaign=5xmille
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