Newsgroup sci.techniques.xtallography 3080

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rateick@michiana.org (Richard Rateick, Jr.) writes:
> Is there a PC based software package available that will calculate a 
> powder diffraction patern given the space group, lattice parameters and 
> atomic arangement (basis group)?
Lazy PulverIx, which you can use via WWW on http://www.ill.fr/dif/icsd
There is also a Mac-68K version, Lazy2, with a nice graphic user interface,
interactive plotting etc., and an MS-Dos version (without GUI) distributed
eg with the ICSD CD-rom.
Alan Hewat, ILL Grenoble, FRANCE (hewat@ill.fr) fax (33) 76.48.39.06
ftp://ftp.ill.fr/pub/dif                      http://www.ill.fr/dif/

Richard Rateick, Jr. wrote:
> 
> Is there a PC based software package available that will calculate a
> powder diffraction patern given the space group, lattice parameters and
> atomic arangement (basis group)?
Some Rietveld programs can also calculate theoretical powder patterns.
One example is FULLPROF you may obtain for free at CCP14 :
                http://gserv1.dl.ac.uk/CCP/CCP14/
or at           ftp://bali.saclay.cea.fr/pub/divers/fullp/
and see too :  
        http://www.unige.ch/crystal/stxnews/riet/faq/progs/riet-pc.htm
for more, where you will find visualizers like DMPLOT (shareware).
-- 
Armel Le Bail - http://fluo.univ-lemans.fr:8001/
             or http://pcb4122.univ-lemans.fr/