I am very pleased to announce the academic release of CASTEP version 5.5 under the UKCP/Accelrys and developer collaboration agreements. Hilights are - Band parallelism - Semi-empirical dispersion forces (DFT+D) - Enhancements to MD - Enhancements to phonon calculations and thermodynamics - Corrected B3LYP functional - Geometry output after optimization in CIF or .cell format - Improvements to build system - Updates to analysis tools (removed old CASTEP and CETEP support) - Many... (see more)

I am pleased to announce the release under the UK academic license of version 5.0 of CASTEP.

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... (see more)

Posted on behalf of Dan Wilson I am very happy to announce the availability of a version of CASTEP 4.3, enhanced with the ability to output results in an XML format. XML files are ideal for post-processing tasks, as they typically contain more data than the .castep files, and that data is in a far more structured format, ready to be queried using the multitude of available XML tools and libraries. By using Chemical Markup Language (CML), we also introduce a level... (see more)

I am pleased to announce the release under the UK academic license of version 4.3 of CASTEP. This version has a number of bugfixes, performance improvements and incremental advances, but the main hilights are some new capabilities: - LDA+U - PBE0 : New hybrid DFT/HF functionals - ELNES - Calculate Electron and X-Ray core-level spectroscopy - ELF - Electron localisation functions Source code packages are provided, plus compiled executables for Linux/ia32 and Linux/x86_64. ... (see more)