Dear All
*Update of SARAh-Representational Analysis and SARAh-Refine*
For those interested in magnetic structures, there is a new version
of the program SARAh. SARAh is a suite of 2 programs that use the
calculations of representational analysis to determine the different
symmetry types of magnetic structure, and facilitate refinement of
the neutron diffraction data (with GSAS and FullProf) in terms of the
results. As well as calculating the irreducible representations,
SARAh contains those of the tabulated work of Kovalev.
The new version is available from
www.ccp14.ac.uk
*Previous versions should be uninstalled before installation of the
new version.*
Specific improvements include:
1) Automatic updates (please allow SARAh to check for them through
your firewall/virus checker)
2) A rewritten routine that determines the type of k-vector in
Kovalev's notation.
3) Better translation of Kovalev's monoclinic space groups to those
used today in the International Tables
4) Output from both GSAS exp file and FullProf pcr file of a file for
FullProf Studio, to allow simple visualisation of the magnetic structure
5) Restructured help system with example pdf files
6) Change of installer
Other features of SARAh are:
1) Choice of source of irreducible representations- Kovalev or
calculated
2) Simple choice of International Tables convention space group
3) Automatic identification of Kovalev's k-vector from the centred
International Tables setting
4) Detailed output of Space groups, irreducible representations,
basis function calculations in plain text and LaTeX format files
5) A clip on front-end that allows reverse monte carlo refinement of
magnetic structures in GSAS without need of the Shubnikov space groups
6) Generation of example phases for a FullProf pcr
7) automatic editing of pcr file to facilitate exploration of trial
structures with FullProf
8) output of FullProf Studio fst file from both GSAS exp file and
FullProf pcr file
9) Nice and simple Windows menu system
Any other questions, please email!
Regards
Andrew Wills
----------------------------------------------------------------------
Dr. Andrew S. Wills
Reader in Physical Materials Chemistry/ Royal Society URF
Dept. of Chemistry,
Christopher Ingold Laboratories,
University College London,
20 Gordon Street,
London,
WC1H 0AJ,
UK.
Tel: +44 (0) 20 7679 4537
Fax: +44 (0) 20 7679 7463
Email: [EMAIL PROTECTED]
http://www.chem.ucl.ac.uk/people/wills/
