We have found and fixed a few small bugs, and released an updated package, ATK 11.2.2
Changes in ATK 11.2.2 compared to 11.2.0 (the last 3 were released already in 11.2.1):
- 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
- 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
- Touch-ups to manuals
Please uninstall ATK 11.2.0 or 11.2.1 before installing this update, in order to avoid confusion with paths, desktop icons, etc.