New release: Atomistix ToolKit 2009.11
With updates of the ATK-SemiEmpirical model, a preview of the next DFT version, and several updates to the graphical user interface, this release is an important step towards integrating the semi-empirical and the DFT models into one homogeneous environment. It should however be noted that ATK-DFT 2009.11 is not a complete replacement of ATK 2008.10, as it is still missing a few key features. Therefore it is considered an alpha-version, while VNL hereby is released in another beta-version.
To download the new release, please go to the Download page.
See below for detailed information on
For general information about the semi-empirical (SE) model in ATK, please see the release letter of ATK-SE 2009.06. This release contains three main updates to the SE model compared to 2009.06:
- Performance improvements. The new release is significantly faster than the previous version thanks to improvements of the basic algorithm.
- Support for MPSH analysis, in the same way as for the older ATK-DFT versions.
- Fast Fourier transform (FFT) method for faster solution of the Poisson equation for periodic systems.
Following user requests we have revised the new NanoLanguage commands to more closely resemble those used in previous versions of ATK. This unfortunately makes the new release not 100% compatible with scripts and NetCDF files used and generated by the 2009.06 version. We apologize for this inconvenience, and assure all users that such breaking of backwards compatibility is an exception that will not be repeated in the future.
New GUI features
The 2009.11 version of the graphical user interface, Virtual NanoLab, introduces several major improvements.
A new, highly versatile instrument to build bulk crystals from scratch, or edit those from the built-in database. Can also be used to build electrodes and the central region for two-probe systems.
- Similar functionality as in VNL 2008.10 for editing the unit cell, lattice parameters and basis
- Cleave the crystal to make surfaces or slabs
- Apply repetitions to make supercells
- Group/ungroup atoms for advanced manipulations
- Operations on atoms or groups (translate, rotate, mirror, center)
- Set up dielectric and metallic gate regions
New Custom Builders
To ease the transition from older DFT editions of ATK, there is now an importer for old two-probe systems. It can be found under the "Custom" builders as "Importer", which also supports import of XYZ files.
- Molecular Junction Builder. Easily create metal-molecule-metal molecular junctions.
- Device From Bulk. Construct two-probe systems from an underlying bulk system.
A new instrument for post-SCF analysis, in the spirit of the Custom Builder. Allows the user to define his own analysis functionality, and plot the results (in 2D only, for now; 3D support is coming later). Comes with a built-in I-V Curve Analyzer. Data from the 2D plots can be exported to text files.
"Send To..." framework
The fundamental work-flow in VNL is to transfer the structures or scripts created in instrument to another. Until now, the only method to achieve this has been by drag-and-drop. We now introduce a complementary method, which we can call "Send To". Just click the icon in the lower right-hand corner, and "send" the structure to the Editor, Scripter, Viewer, or some other instrument! Drag-and-drop still works, of course.
This release contains a preview, or alpha version, of the new ATK-DFT code that eventually will replace ATK 2008.10 (final release scheduled for early 2010). Compared to 2008.10, the new DFT model introduces
- the same gate electrode functionality as in ATK-SE,
- double contour, allowing for higher bias (also available in ATK-SE),
- use of the Krylov method for the transmission calculation, giving a significant performance boost (see Sørensen et al., PRB 77, 155301 (2008)),
- caching of self energies, again for improved performance,
- integration into the new NanoLanguage framework and the new GUI
- access to the same analysis framework as in ATK-SE
It must however be noted that this version is not complete. Most notably, it is not parallelized, cannot model spin polarized systems, has no forces, and uses more memory than ATK 2008.10.
Comparing ATK-SE and ATK-DFT
We wish to stress that ATK-SE should be seen as a complement to ATK-DFT, and not a replacement of it as discussed already for the 2009.06 release. With this new release, where both DFT and semi-empirical calculations are available from the same platform, it has become very easy to compare calculations with the two methods.
Licensing and platform support
A license is required to run the software; please fill out the trial request form for details, or contact your sales representative. This release runs on the same license system as ATK-SE 2009.06, i.e. RMS Sentinel. Users holding a license to ATK 2009.06 do not need to upgrade their license to run this version (unless it has expired, of course).
This version is known not to function on Redhat-compatible Linux distributions (CentOS, Fedora, Scientific Linux, etc), due to an older version of GLIBC. Specific builds for these distributions are expected to be released within a few weeks.
Feedback, comments, etc
QuantumWise highly values feedback from users. It's the only way we can continue to evolve the products in a direction that provides increased value to our customers. If you have any comments, questions, suggestions, or any other kind of feedback about our products, please contact us.
We hope you will all enjoy working with ATK as much as we do!
The QuantumWise Team