Simulation software for nanoscience

Simulation software for nanoscience

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ATK 12.8 released

Nov 30 2012

After a long series of preview version, the final release of ATK 12.8 is now available for download, with a long line of new features!

Download ATK here

Important note about floating licenses

If you have a floating license, you need to upgrade also the license server to LM-X 4.4, as ATK 12.8 will not work with LM-X license server version 3.6.3. The server packages are available from the download page.

New in ATK 12.8

Key updates

ATK 12.8 introduces a long line of new features. The most important ones are:

  • Nudged Elastic Bands (NEB) - substantially upgraded functionality
    • Improvements to the method itself (details are to be published separately)
    • Improved functionality for refining paths
    • Added capability to include gates in a NEB calculation
  • Complex Bandstructure
  • Piezoelectric tensor, based on Berry phase
  • Noncollinear spin, both for bulk and devices (this feature is considered experimental; we are still working on making it possible to plot some of the computed noncollinear quantities, and optimizing some parts of the algorithms).
  • New optimized basis sets
    • Plus support for choosing (and plotting) them in VNL
  • Support for charged electrodes to simulate doping (already introduced in 12.2.2, but 12.8 includes a bug fix)

  • VASP Scripter plugin updated
    • Shipped with ATK 12.8, no need to install via add-on server
    • Better support for Hubbard U
  • Further improvements of the transmission spectrum calculation - we now set the transmission to exactly zero if there are no propagating modes. This should help distinguish a very low, but finite, transmission, from non-zero values due to numerical noise (basically, those values are now really zero).

ATK12.8_cbs   ATK12.8_neb_bc



Other new or updated features

  • New Slater-Koster model for SiGe with a pair potential, intended for MD simulations [Shinomiya et. al, Memoirs of the Faculty of Engineering, Okayama University 35, 63 (2001)]
  • Bandstructure can now be projected on atoms and angular momenta
  • New shapes for metallic/dielectric regions: cylindrical and spherical (intended for wrap gates)
  • ExchangeCorrelation potential analysis object
  • MemoryUsage functionality - predict (to some level of accuracy) how much memory a calculation will require
  • Updates to Mega-GGA, better handling of systems containing vacuum
  • Progress bars for H0 - easier to see what goes on during the initial phase of a calculation
  • Script Generator
    • Enhanced selection of exchange correlation and Hubbard U
    • Added default ext ".py"
    • Can now drag script blocks between different open Scripters
  • Database touchups
    • New molecule database with over 500 structures
    • Added some structures to the crystal database such as perovskites and several MoS2-type structures
  • Improved error messages when opening NC files from newer ATK versions
  • Script with tags are now more compact
  • More geometries added to the VNL examples directory
  • Method to obtain the reciprocal unit cell vectors added to BulkConfiguration
  • Update to LM-X version 4.4
  • Effective Mass Analyzer plugin
  • Installer now offers to launch license configuration tool

Builder plugins - new functionality

  • Interface Builder
    • More detailed control of lattice matching - enables building commensurate rotated layers and grain boundaries
    • Progress bar (Cancel button will come later)
    • Add layers at outside instead of at the interface
  • Tag Editor - sorting issues solved
  • "Keep Cartesian coordinates" is now default for Lattice Parameters
  • Device from Bulk supports more systems and is more robust against weird cells
  • Move tool now distinguishes 00-1 and 001 directions (useful for flipping systems)
  • Supercell, clearer layout
  • Nanowire plugin (like the Custom Builder in 11.8)
  • Center now works for molecules too
  • Almost all plugins updated cosmetically (incl. tab order)



Bug fixes (some not real bugs but more minor enhancements)

  • Neumann boundary condition didn't work properly for metallic regions close to the edge of the cell - fixed
  • If all U=0 in Hubbard models, ATK segfaulted - fixed
  • Issues with some graphics drivers solved, could result in another atom than the clicked one being selected
  • Bonds have been removed on ghost atoms in devices
  • Small fix in self-energies, could give unphysical transmission in rare cases
  • Segfault in Brenner potentials avoided when used in QuickOptimizer in VNL
  • Tooltips added for stash items (so you can see long titles; user request)
  • Better handling of trajectory files in VNL
  • Improved stability of NetCDF files in case users "manually" set object IDs matching the autogenerated ones
  • Incorrect symmetry points in band structure report (everything was ok in the calculations, it was just the nlprint report that was wrong)
  • Improved parsing of Hotbit elm files (minor issue with just a few files)
  • Bug fix in AddOn Manager for installing from zip file
  • Custom Scripter, fix for the save directory
  • It is no longer possible to start multiple concurrent jobs in the Job Manager. If you need to run several jobs simultaneously on the same machine, please start them from the command line.
  • Better graphics stability when resizing window
  • Undo in Coordinates Tools would automatically switch to fractional - fixed
  • Builder now betters detects if Ctrl is pressed down, even if the 3D window was not focused
  • Reload Plugins functionality is now stable (was experimental before)
  • OpticalSpectrum symmetries fixed to avoid negative dielectric constant for metals
  • Exiting Move tool by choosing Circle select now works properly
  • Faster download of AddOns from server - packages now compressed

Known bugs and other problems

  • A serious bug was found at a very late stage in the release process of ATK 12.8. It affects all the preview versions of 12.8 (i.e. beta versions and release candidates), but was not present in 12.2.x and is of course fixed in 12.8.0. If you used any of the 12.8 preview versions to create device configurations using the "Device From Bulk" functionality in the Builder, it is very possible that your device is wrong, since the unit cell became transposed without also moving the atoms. If you have such a wrong configuration already, it is possible to fix it - see instructions at the Forum.
  • There is a bug in Qt which causes some problems on Ubuntu Linux 12.04 and 12.10. The "Send To" button stops working after the first time you use it. A proposed work-around can be found in the FAQ.