This release of the 4185 build of ATK 2010.02 resolves two bugs:

• Restart of optimized geometry systems. When optimizing a geometry, the initial density matrix was in some cases not calculated correctly. Old density matrices are now not reused. This also solves some remaining issues in situations where atoms move outside the unit cell during the relaxation. The current solution is, however, still a work-around, and will be more correctly treated in the summer release of ATK.
• Dielectric regions. For some geometries, the dielectric region was not treated correctly.

As usual, please obtain and install the software package from the download section. This version will replace any existing 2010.02 installation.

For those upgrading from 2009.xx, see the 2009.12 release letter for more detailed information about new features etc.

As before noted for the 2009.11 release, ATK-DFT 2010.02 is not a complete replacement of ATK 2008.10, as it is still missing a few key features. Therefore it is considered an alpha-version, while VNL hereby is released in another beta-version.