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[交流] 【原创】ATK 2009.11 alpha-version发布

ATK 2009.11
New release: Atomistix ToolKit 2009.11With 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.

ATK-SemiEmpirical 2009.11For 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.

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New GUI featuresThe 2009.11 version of the graphical user interface, Virtual NanoLab, introduces several major improvements.

Bulk BuilderA 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
Undo/redo

New Custom BuildersMolecular Junction Builder. Easily create metal-molecule-metal molecular junctions.
Device From Bulk. Construct two-probe systems from an underlying bulk system.
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.

Custom AnalyzerA 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.

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