Author Topic: Bug fix update ATK 11.2.3 released  (Read 6194 times)

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Bug fix update ATK 11.2.3 released
« on: May 17, 2011, 15:38 »
We released an update to ATK 11.2, ATK 11.2.3.

Changes in ATK 11.2.3 compared to 11.2.2 (see more details about that release in the previous post):
  • 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.
 
« Last Edit: February 26, 2013, 13:26 by Anders Blom »