ATK 12.2.1 is a bug-fix release, which solves a set of critical bugs and improves on a few plugins and other details.

Download ATK 12.2.1 here

For more details on ATK 12.2, see the original 12.2 release letter.

Fixed critical bugs

• ATKSlave features were checked out twice
• Krylov method for self-energies can now handle the case where there are no propagating states at some energy/k-point. Also, DirectSelfEnergy is consistently used by default (in 12.2.0 only the VNL default was Direct, while the backengine still used Krylov)
• Implementation of Bloch states/Transmission Eigenstates corrected

Other bug fixes

• License binaries now properly have executable permissions after installation
• Lattice vectors given in Bohr gave wrong coordinates
• Multigrid could diverge if metallic regions were placed too close to the cell edges
• Now you can do MoS2 calculations with DFTB-CP2K (errors in reading Slater-Koster (skf) files fixed)
• Sulphur can now be used with Slater-Koster (fix in the U/W tables)
• Bugs in POSCAR importer fixed

Updated plugins (these fixes can also be applied to 12.2.0 by updating the plugins via the AddOn Manager):

• Passivation: devices can now be properly passivated
• Merge cells: preview corrected
• Coordinate List: sorting coordinates in fractional mode fixed
• Interface Builder: strain component e22 now correctly computed for left-handed cells, plus some cosmetic changes
• ABINITExporter: now exports in fractional coordinates + cell was transposed before
• ExpressionSelect: can now handle <= and >=
• ABINIT Scripter removed (it was just a prototype anyway)

Various other improvements

• NEB calculations have been improved for speed and convergence
• New filters - added support for import and export of structures (these can also be added to 12.2.0 via the AddOnManager)
  
  • CASTEP
  • FHI-aims
  • QuantumEspresso (not pre-packaged, but can be downloaded as an addon)
• Custom Builders
  • Molecular Device stopped working in 12.2, now fixed - but remember that all Custom Builders will be discontinued in 12.8 (all functionality has been migrated to the new Builder)
  • Nanoribbon - properly deprecated (instead of not functioning)
• Qt Designer has been added to the ATK package, to make it easier to develop new plugins
• License for open-source plugins established: CreativeCommons Attribution-ShareAlike (CC BY-SA) 3.0
• Improved documentation/output:
  • TransmissionSpectrum, clarification on default electrode voltages
  • NoCheckpointFile was not documented  
  • Unit added to nlprint of coordinates + no indent in xyz format