TranPath derives systematically transitions paths between structures whose symmetry groups are not group-subgroup related. The transformation between the two structure types involves an intermediate "hypothetical" configuration described by a common subgroup of the symmetry groups of the two end phases. Additional symmetry constraints follow from the compatibility conditions of the occupied atomic positions at both ends of the path.
The program only accepts, as input data, structures described in a standard/default setting of the space group. If the original structure is described with respect to an ITA setting, the program SETSTRU can be used to transform it to the standard setting. In the case of more arbitrary non-conventional settings, the tool TRANSTRU can be of some help, if the transformation to the standard setting is known.
If you are using this program in the preparation of a paper, please cite it in the following form:
C. Capillas, J M Perez-Mato and M I Aroyo 2007 J. Phys.: Condens. Matter 19 275203
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Transition Paths in Reconstructive Phase Transitions
