CASTEP 4.4 released
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).