The XTAL Program

The principal task of the XTAL program is to calculate radial distribution functions for atomic structure models.

The program can also be used to perform the following calculations...

It is recommended to run XTAL from a command prompt window (not by double-clicking an icon) because the output can be followed better in this way.

The input to the XTAL is a .XTAL file. This can be created manually by following the description in XTAL manual RAL-03-063 report.pdf. Or for a crystalline model it can be generated automatically using the MAKEX program on a file from a crystal structure database.

The principal output from XTAL is a .RDF file, which contains the partial radial distribution functions for the model.

The correlation functions calculated by XTAL are not broadened for the effects of thermal motion or real-space resolution - this broadening can be done by using the RDF program.

A version list for XTAL is here.

Last Updated 27 Nov 2007 by Alex Hannon (