ProgramsForIndexingAndCellReduction

Programs for Indexing and Cell Reduction

A good starting point for acquiring programs and advice is the Collaborative Computational Project Number 14 (CCP14): http://www.ccp14.ac.uk.

In particular, http://www.ccp14.ac.uk/solution/indexing/ lists available software for powder indexing. One simple way to cover all of the tried and tested indexing approaches is to retrieve and install the CRYSFIRE indexing suite, which packages together a number of indexing programs under a common interface. The CHEKCELL program may prove a useful tool for discriminating between multiple solutions returned by an indexing program.

In our experience, DICVOL has proven to be a highly effective program for indexing powders. Note, however, that it is not especially tolerant of spurious input lines. For example, the insertion of a single spurious line into an otherwise accurate set of input lines can cause the solution to be missed. In contrast, the absence of one or two correct lines from the input file does not necessarily mean that the indexing solution will not be found.