RIET USERS: Summary of Incommensurate/Modulated Structure

Lachlan Cranswick ( lachlan@melbpc.org.au )
Sat, 21 Jun 1997 19:52:00 +1000

Summary of Programs for Powder Data that can refine=20
Incommensurate/Modulated Structures
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Hi,

Thanks very much for all the responses.

Following are the list of programs I received which I am still
trying to digest. Please feel to correct any mistakes or
misinformation that may have crept in.

People are recommended to look up the web pages to see
the added functionality each program has. The ability to
refine incommensurate/modulated structures is only a small part of
what many of these packages can do.

If you know of any more packages, please email as I can add=20
them to the list and put out another summary. I would=20
appreciated more information on the author and official=20
availability of NGJANA94 if people have this.

Cheers,

Lachlan.

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PREMOS91/REMOS - UNIX/VMS
Programs for Modulated Structures
remos: leastsquares program for the refinement of modulated=20
structures for a single crystal.=20
premos: the powder version of remos.=20
modplt: a program for plotting modulation functions.=20
prjms: a program for plotting modulated structure in 3D space.=20
=20
Akiji Yamamoto - NIRIM, Japan
E-mail: yamamoto@nirim.go.jp
http://www.nirim.go.jp/~yamamoto/

Superspace groups for 1D and 2D Modulated Structures.
http://www.nirim.go.jp/~yamamoto/spgr.html

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XND - DOS/UNIX
A Rietveld Refinement Program for Real Time Powder
Diffraction Patterns=20
J.-Fran=E7ois B=E9rar - Laboratoire de cristallographie - CNRS
E-mail: berar@polycnrs-gre.fr=20
Files Downloadable at:
ftp://rx-crg1.polycnrs-gre.fr/dist/xnd
Manual in html/English at:
http://rx-crg1.polycnrs-gre.fr/public/xnd/xnd.html

The tar.Z file contains more of the example files. Use Winzip=20
beta to extract if you are on a PC (http://www.winzip.com)

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SIMPRO 1.2 - DOS/Windows/UNIX
Full Powder Pattern Fitting Program.
Harald Ritter - Institut f=FCr Kristallographie der Universit=E4t T=FCbingen
E-mail: harald.ritter@uni-tuebingen
http://www.uni-tuebingen.de/uni/pki/simref/simpro.html

Manual in Postscript Format.

SIMREF 2.4 - DOS/Windows/UNIX
Simultaneous Rietveld Refinement with Multiple Powder Datasets.
H. Ritter, J. Ihringer, J.K. Maichle and W. Prandl
- Institut f=FCr Kristallographie der Universit=E4t T=FCbingen
E-mail: harald.ritter@uni-tuebingen
http://www.uni-tuebingen.de/uni/pki/simref/simref.html

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NGJANA94 - DOS & ????
By:????
Program to Full Profile Analysis of Modulated Crystal
Structures from Powder Diffraction Data =20
Temporary Version at=20
ftp://ftp.minerals.csiro.au/pub/xtallography/ngjana.zip

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Lachlan Cranswick - Melbourne, Australia _--_|\ =20
Phone/Fax : (613) 9455-1345 / \
E-mail : lachlan@melbpc.org.au \_.--._/
Mobile Phone/Voice Mail : 0412-1141-31 v
Crystallographic WWW : http://www.unige.ch/crystal/stxnews/stx/volnteer.htm