Quantumwise atomistix toolkit v11.8.2 for free#
Quantumwise atomistix toolkit v11.8.2 movie#
Quantumwise atomistix toolkit v11.8.2 install#
Quantumwise atomistix toolkit v11.8.2 serial#
Quantumwise atomistix toolkit v11.8.2 update#

The new tool will appear as 'Bond control' in the right-hand side plugin panel (under 'Select' in the Builder).

Quantumwise atomistix toolkit v11.8.2 install#

To install it, open the AddOn Manager, click Local install to install the zip file, then restart VNL. The plugin works both in the Viewer and Builder and requires ATK 2014 or newer. So now you can set it to 20% if you want also atoms that are farther apart to appear bonded, or a lower value if you have too many bonds (it can happen also). So, I made a plugin that lets you adjust the 'fuzz factor', i.e. Now, since ATK 2015 and earlier (things will change in version 2016, when we add bonded force fields) doesn't use the bonds for anything in the calculations (only the actual distance between atoms are used), this has no influence on any computed results - only your pictures.Д«ut, sometimes it's nice to see bonds anyway. This means that if you stretch a structure a bit, the bonds may disappear. VNL will by default only display bonds between atoms which are within a particular distance from each other, quite specifically their joint covalent radius +10% or closer. For users who only have a VNL license, the ATKVASP feature must be purchased separately, at в‚¬500/$600.

Quantumwise atomistix toolkit v11.8.2 for free#

The VASP Scripter and analysis features require the ATKVASP license feature, which is included for free for all customers that purchase an ATK 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.

It can of course also be purchased as part of a commercial license. This license is included in the free VNL license, and is provided free of charge, upon request, for all academic customers.

In order to run calculations using ATKClassical and to use the Builder modules, you must have an ATKClassical feature in your license file.

Academic users may obtain a VNL license for free.

To run this version your license file must contain features for version 15.0 or higher.

We also recommend everyone to have a look at the updated tutorials page, where many tutorials have been added to present the new features in the 2015 release. + way more cool new features than fit in a short summary - you really have to check out the full release letter!

Extended VASP input/output support, and better defaults in the scripter.

Quantum ESPRESSO: import/export filters + analysis of electron density, band structure, DOS, etc.

Quantumwise atomistix toolkit v11.8.2 movie#

LAMMPS: import/export geometries + analysis of MD trajectories in the MD Analyzer and Movie Tool.

Python interface to FHI-aims, which is also shipped with ATK.

VNL can now easily handle 1M+ atoms both in the Builder and Viewer.

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.

Ability to use different 'c' parameters for different materials in the same structure with MGGA-TB09.

Effective band structure analysis (zone unfolding) for supercells of e.g.

Virtual Crystal Approximation (VCA) for DFT.

Adaptive Kinetic Monte Carlo (KMC) module in ATK for finding reaction pathways, evaluating reaction rate pre-factors (HTST), and coarse-grained time-accelerated MD.

Global minimization algorithm (for crystal structure or phase stability predictions).

New methodology developed for optimizing interfaces and devices, based on RigidBodies + a 1D minimization of the central region length.

New molecular dynamics (MD) and ion dynamics functionality - many new analysis functions, potentials, performance upgrades.

Quantumwise atomistix toolkit v11.8.2 serial#

New Job Manager - submit parallel and serial jobs locally and on remote clusters.

Electron-phonon interaction - calculate inelastic current, deformation potentials, mobility.

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.

Quantumwise atomistix toolkit v11.8.2 update#

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. See the full release letter for all details! 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. The long-awaited VNL-ATK 2015 is now officially released!