QuantumATK Forum
General => News and Announcements => Topic started by: Anders Blom on October 21, 2015, 12:18
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The long-awaited VNL-ATK 2015 is now officially released!
The new version contains many exciting new features, like electron-phonon interaction, a new Job Manager, and a long range of analysis functions for molecular dynamics simulations, just to mention a few. See the full release letter (http://quantumwise.com/publications/quantumwise-news/item/908) for all details!
NOTE
If you are currently running version 2015.rc2, it's essential that you update to the official release, as several bugs were found recently that make 2015.rc2 perform less well and may give rise to a poor user experience, esp. in the Job Manager for instance.
ANNOUNCEMENT
Virtual NanoLab (but not ATK) is now available completely free of charge to academic users! To request your free license, and for more details about what is included, click here (http://quantumwise.com/free-trial/free-vnl).
Highlighted new features in ATK-VNL 2015
- Electron-phonon interaction - calculate inelastic current, deformation potentials, mobility
- New Job Manager - submit parallel and serial jobs locally and on remote clusters
- New molecular dynamics (MD) and ion dynamics functionality - many new analysis functions, potentials, performance upgrades
- New methodology developed for optimizing interfaces and devices, based on RigidBodies + a 1D minimization of the central region length
- Global minimization algorithm (for crystal structure or phase stability predictions)
- NEB parallelized over images
- Adaptive Kinetic Monte Carlo (KMC) module in ATK for finding reaction pathways, evaluating reaction rate pre-factors (HTST), and coarse-grained time-accelerated MD
- Virtual Crystal Approximation (VCA) for DFT
- Effective band structure analysis (zone unfolding) for supercells of e.g. random alloys
- Ability to use different "c" parameters for different materials in the same structure with MGGA-TB09
- Many parallelization and performance improvements (speed and memory) in the computational engine, in particular to better employ sparsity of matrices and allow the code to scale to a larger number of MPI processes
- VNL can now easily handle 1M+ atoms both in the Builder and Viewer
- Python interface to FHI-aims, which is also shipped with ATK
- LAMMPS: import/export geometries + analysis of MD trajectories in the MD Analyzer and Movie Tool
- Quantum ESPRESSO: import/export filters + analysis of electron density, band structure, DOS, etc
- Extended VASP input/output support, and better defaults in the scripter
- OpenBabel shipped with VNL
+ way more cool new features than fit in a short summary - you really have to check out the full release letter (http://quantumwise.com/publications/quantumwise-news/item/908)!
We also recommend everyone to have a look at the updated tutorials (http://quantumwise.com/documents/tutorials/) page, where many tutorials have been added to present the new features in the 2015 release.
Download VNL-ATK 2015.0 here (http://quantumwise.com/download/)
License
- To run this version your license file must contain features for version 15.0 or higher.
- Academic users may obtain a VNL license for free (http://quantumwise.com/free-trial/free-vnl).
- In order to run calculations using ATKClassical and to use the Builder modules, you must have an ATKClassical feature in your license file. This license is included in the free VNL license, and is provided free of charge, upon request, for all academic customers. It can of course also be purchased as part of a commercial license.
- To use the FHI-aims functionality, you need a separate license feature, which can be purchased for commercial and academic (at a discount) use.
- The VASP Scripter and analysis features require the ATKVASP license feature, which is included for free for all customers that purchase an ATK license. For users who only have a VNL license, the ATKVASP feature must be purchased separately, at €500/$600.