QuantumATK Forum
General => News and Announcements => Topic started by: Forum Administrator on May 17, 2011, 15:38
-
We released an update to ATK 11.2, ATK 11.2.3 (http://quantumwise.com/publications/news-archive/127).
Changes in ATK 11.2.3 compared to 11.2.2 (see more details about that release in the previous post (http://quantumwise.com/forum/index.php?topic=1125.0)):
- There was one more small detail regarding the device DOS fix (for the NaN problem) that was not included in the 11.2.2 update. Now the problem should be finally solved.
- Some Hamiltonian matrix elements could become wrong near the boundaries; seems like a compiler bug, but it's fixed now and it cures convergence for systems where all charge would be lost near the edges.
- Better conversion of bulk systems to two probe systems. If you have problems with convergence, this could fix it! Please contact us for more information if you have convergence issues.
- The total energy entropy term was missing a factor 2 for non-spinpolarized systems.
- New feature: the "repeat" method on a bulk system now repeats the density matrix and Hamiltonian.
- VNL scripter: You can now select both periodic and Dirichlet boundary conditions for the FastFourier2DSolver.
- Calculation of forces now consumes less memory.
- Performance improvement: the calculation of the initial Hamiltonian, which is performed during the start-up phase of any calculation but also when you restore a calculation from an NC file, has been made a lot faster; the time goes from minutes to seconds.
Please uninstall ATK 11.2.x before installing this update, in order to avoid confusion with paths, desktop icons, etc.