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CASTEP 6.1.1 released

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.

 

 

CASTEP 5.5 released

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... (see more)

CASTEP 5.0/5.0.1 Released

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

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>... (see more)

CML CASTEP first release

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... (see more)