After missing a couple of release announcements, here is the announcement for CASTEP 6.1.1

This is a minor bugfix release to 6.1.  UK academic users can download in the "castep" files area.  There is a patch for the EU academic license ditribution in the new "CASTEP-Patches" files area.

For details of new features and bugfixes, please see the RELEASE.NOTES file.

 

 

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 performance and memory-saving optimizations, particularly for massively parallel HPC use. - And of course fixes for other bugs. See the RELEASE.NOTES file for more details.

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 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 ...(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 of interoperability. For example, analysis scripts written to analyse CASTEP's CML output can quite often be used, unmodified, to analyse the results of other CML codes, such as GULP or SIESTA. The CML files can also be visualised using tools such as Jmol[1] and CCViz[2]. For more complex analysis tasks, the Golem toolkit provides libraries for dictionary-driven processing of CML files [3]. Technical Details This release differs from the standard CASTEP 4.3 distribution in two ways: 1) It uses Kei...(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. There are also some 64-bit linux MPI executables for a small selection of MPI systems, though these should be considered experimental.

The cutoffs for the real- and reciprocal- series in the Ewald sum for the ion-ion energy were not large enough to give good convergence for large cells. If your calculations depend on comparing energy between different-sized large supercells (ie > 12x12x12 A**3) the absolute value of the total energy could be inaccurate, so you may need to check this. (If so, there is a correction which is quick to compute for each cell). No electronic quantities are affected by this bug.

I have now deleted the original source tarball which was missing the "cube_tools" directory and files. CASTEP-4.2b.tar.gz has been renamed to CASTEP-4.2.tar.gz which now contains the complete sources.

I have added a new source tarball CASTEP-4.2b.tar.gz. This adds in the "cube_tools" sources which were omitted from the original. It also unpacks into a new directory of its own instead of the current directory.

I'm delighted to welcome you to the first online academic release of CASTEP, version 4.2. The files contain source code and executables for various platforms, output preprocessors, pseudopotential generators and more. See download file README.INVENTORY for a description of the file contents. There is some documentation in Docs which will be added to as time goes on. UK academic groups can obtain a licence by email to ukcp@dl.ac.uk. Licencees will be allowed to join the CASTEP group and download the distribution.

For the time being I plan to continue using the JISCMAIL service for the CASTEP email list and not to use the CCPforge forums. Please join by visiting http://www.jiscmail.ac.uk/CASTEP