The XTAL Program

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

• Determine the coordination number of the atoms in the structure
• Find which atom pairs have a separation within a specified range
• Determine the bond angles of the structure
• Calculate the distortion of the polyhedra in the structure

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 (a.c.hannon@rl.ac.uk)