Author Topic: Bug fix update ATK 11.2.2 released  (Read 5368 times)

0 Members and 1 Guest are viewing this topic.

Offline Forum Administrator

  • Forum Administrator
  • Administrator
  • Heavy QuantumATK user
  • *****
  • Posts: 52
  • Country: dk
  • Reputation: 0
    • View Profile
    • QuantumATK at Synopsys
Bug fix update ATK 11.2.2 released
« on: April 6, 2011, 12:23 »
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.
« Last Edit: February 26, 2013, 13:26 by Anders Blom »