Wednesday, 06 April 2011 10:32
An update of ATK 11.2 has been released which fixes a problem in device density of states, and a few other things.
The update can be obtained from the usual download page.
Changes in ATK 11.2.2:
- Some stress relaxations with fcc unit cells could fail unless you used a very high k-point sampling and mesh cut-off, esp. for GGA. The new algorithm applying the unit cell symmetries also to the stress tensor, this is less of an issue now.
- Device DOS could become NaN (not a number) if the unit cell had no symmetries. This is now fixed.
- VNL/Builder: further improvements in the algorithm for converting a bulk system to a device configuration: if no periodicity is found, the user can specify it manually
- Grouping is again available from the menu in the Builder
Changes in ATK 11.2.1:
- Checkpoint file in MPI: if the user specified his own name for the checkpoint file, the slave nodes also tried to write to the file when running in parallel, causing the program to fail.
- LDOS: fixed an issue with parallelization
- VNL/Builder: improvements in the algorithm for converting a bulk system to a device configuration
- Touch-ups to manuals
For other features in 11.2, see the 11.2 release letter and the 11.2.1 update notes.
NOTE: Please uninstall ATK 11.2.0 or 11.2.1 before installing this update, in order to avoid confusion with paths, desktop icons, etc.