Please use this identifier to cite or link to this item: https://apo.ansto.gov.au/dspace/handle/10238/110
Title: General IBM360 computer program for determining the multiplicities of crystal forms, to be used in conjunction with the Rietveld powder profile refinement program.
Authors: Taylor, JC
Keywords: Computer codes
Crystal lattices
Neutron diffraction
Crystallography
Space groups
Issue Date: Jan-1978
Publisher: Australian Atomic Energy Commission
Citation: Taylor. J. C. (1978). General IBM360 computer program for determining the multiplicities of crystal forms, to be used in conjunction with the Rietveld powder profile refinement program. (AAEC/E436). Lucas Heights, NSW: Australian Atomic Energy Commission.
Abstract: IBM360 computer program has been written which generates multiplicity data for the crystal forms in any space group. The input data consist of the unit cell dimensions, lattice centring indicator, system type, equivalent positions of the space group, and the range of h, k, l and 20. The program calculates structure factors for all reflexions over the powder pattern, and sorts hem into forms using the IBM OS SORT/MERGE program. The form indices {hkl} are taken as those of the last member of the form generated, and the multiplicity m{hkl} as the number of reflexions encountered through the form. The {hkl}, m{hkl} data serve as input for the Rietveld powder profile refinement program for the refining of structural parameters with powder data. Previously, these had to be deduced from the International Tables for X-Ray Crystallography Volume 1, which is difficult to use with the higher symmetry systems, As the {hkl} and multiplicity generation is a major part of the effort needed to set up the Rietveld program, the present program reduces significantly the work involved in these refinements. The program gives [{hkl}, m{hkl}] cards in about 30-50 seconds of CPU time.
Gov't Doc #: 306
URI: http://apo.ansto.gov.au/dspace/handle/10238/110
ISBN: 0642596395
Appears in Collections:Scientific and Technical Reports

Files in This Item:
File Description SizeFormat 
AAEC-E-436.pdf327.34 kBAdobe PDFThumbnail
View/Open


Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.