QuantumATK Forum
General => News and Announcements => Topic started by: Forum Administrator on November 21, 2011, 16:38
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Today we released ATK 11.8.1, a minor update. It is not really necessary to upgrade from 11.8.0 unless you are specifically affected by the handful of small bugs (http://quantumwise.com/publications/news-archive/144) that were solved in this version.
Of course, if you haven't yet downloaded and installed ATK 11.8.0, this is the version you should go for.
ATK 11.8, released earlier this month contains a lot of new exciting features like
- Calculate dielectric constant and other optical properties via Kubo-Greenwood formalism
- Meta-GGA - gets the band gap right in DFT for many semiconductors and insulators
- ATK-SemiEmpirical has been radically extended, with DFTB, spin and forces in Huckel, and user-defined Slater-Koster models.
- Nudged elastic bands (NEB) to compute transition states and reaction barriers
- Over 200 new HGH pseudopotentials added, incl. many semi-core potentials (and support for Lanthanum)
- Small updates in VNL, incl. a new Job Manager that can kill and rerun jobs and a Custom Scripter which adds GUI support for external codes, like VASP - or your own home-grown code
- Multigrid solver updated for DFT, used too much memory before (when using gates)
- Reintroduced "old gate" method (rigid shift), but smarter
- Improved CIF import
- Support for LDA+U in the Scripter
- License configuration tool
- Minor bug fixes, mostly in VNL
See the release letter (http://quantumwise.com/publications/news-archive/137) for the full list of updates, and the list of features (http://quantumwise.com/products/features) for a complete list of features in ATK.
If your license file contains a feature version 11.8 or above, you can just download and install 11.8 today! There is no real risk involved - all old scripts are compatible and give the same results as before.
We are always very interested in receiving feedback and comments about the new version and in general about ATK/VNL, for instance through the dedicated Forum section for discussions about future releases (http://quantumwise.com/forum/index.php?board=5.0).