I am pleased to announce the release under the UK academic license
of version 4.4 of CASTEP.

The major change in CASTEP 4.4 is the introduction of an optimised "gamma-point" mode which will nearly halve both CPU and memory requirements for large jobs which use a single electronic k-point, k=0 for BZ sampling.

New functionality includes

<ul>
<li> CML output</li>
<li> Raman intensity calculation (beta) </li>
<li> Polar slab electrostatic correction </li>
<li> Stress calculation for exact exchange and hybrid functionals </li>
<li> Improved methods for phonon supercell and Fourier interpolation calculations </li>
</ul>

Source code packages are provided, plus compiled executables for Windows XP, AIX/PowerPC and Linux/x86_64. There are also some 64-bit linux MPI executables for a small selection of MPI systems, though these should be considered experimental.

Feedback on the usefulness of the executables for the various platforms is encouraged, and if there's a platform which is not included please let me know. (Keith.Refson@stfc.ac.uk).