QuantumATK Q-2019.12-SP1 Service Pack Released

[Vaida Arcisauskaite]

On March 9, 2020, we have released a Service Pack QuantumATK Q-2019.12-SP1 (bugfix update).

If you are a customer entitled to maintenance services, you can access QuantumATK
Q-2019.12-SP1 and download release notes directly from
SolvNetPlus.
 
Fixed Bugs

Density Functional Theory
-No informative message is shown when the FTT grid for the local exact exchange
potential is not large enough to fit all reciprocal lattice vectors in DFT hybrid plane wave simulations.

Analysis Objects
-Parallel execution hangs for automatic band selection in electron phonon coupling.
-Mobility isotropic mode crashes if configuration is not updated.
-Parallel execution of mobility for polarized calculations could fail in data collection.

Ion Dynamics
-Geometry optimization behaves unexpectedly after restart when using a rigid body
constraint.
-No informative error message is shown when classical molecular dynamics
simulations with the TremoloX calculator crash due to diverging temperature.

Non-Equilibrium Green’s Function (NEGF) Method for Device Simulations
-The detection mechanism for transverse electrode repetitions in NEGF self-energy
simulations fails to detect repetitions when a perfectly repeated bulk configuration
has perturbations of the order of 1e-6 Å.


NanoLab GUI
-The overlapping atom check button in the builder crashes NanoLab on Windows
operating systems.
-In the script generator, the k-point sampling widget used to set up nudged elastic
band simulations does not correctly translate the density to a sampling.
-Tiny graphics issues when changing projects, opening and closing NanoLab on
 Windows operating systems.
-NanoLab raises an error when it cannot reach a server to check new versions of
QuantumATK behind firewalls.
-QuantumATK uninstaller does not always remove all files after multiple users run
NanoLab.


Sentaurus Materials Workbench
-Cannot run defect lists with phonon contributions when the zero charge state is absent.
-Improved grain boundary scattering  calculations in parallel.



Find more information about  the main QuantumATK Q-2019.12 release here.