Service Pack QuantumATK O-2018.06-SP1-1 is now available for download on SolvNet.
Please use the O-2018.06-SP1-1 version instead of the O-2018.06-SP1 version. For more information about QuantumATK O-2018.06, see the main release letter.
List of all fixed bugs
The numbers in parenthesis are our internal issue tracking numbers, listed here just for our own reference.
· FHI LDA (DoubleZetaPolarized) or SG15 LDA (Medium) basis sets were chosen by default in HybridGGA calculations instead of new default settings, PseudoDojo GGA (Medium) or SG15 GGA (Medium) when using spin-orbit, unless explicitly set in the input file. (26916)
· Problem with accuracy when computing the DynamicalMatrix, caused by a new parallelization strategy. Solved by using the undisplaced super-configuration as initial state for all displacements (as was the case in the 2017 release), but still retaining the new algorithm which allows the calculation to scale to 6N parallel processes (N=number of atoms) instead of only 3N in the 2017 release. (27451)
· Two particle types were switched in TersoffBrennerTriplePotential potentials. (27301)
· The doping level was calculated incorrectly in a DeviceConfiguration when the doped region was referenced to the left electrode, because internally the compensation charge was always computed based on the volume of the right electrode. (27493)
· Spin-polarized DOS spectra calculated with QuantumEspresso could not be plotted. (26837)
· Transmission analyzer incorrectly plotted transmission vs. kA,kB in cases where the k-point list was not ordered. (27492)
· SpecialThermalDisplacement gave an error if used with devices that have minimal electrodes, because it did not properly respect the repeated electrode extension in the central region. (27227)
· The resulting configuration saved after running EvolutionarySQS could not be read back from HDF5 files due to missing serialization support. (27488)
· Graphics glitches in the 3D engine could make the configuration appear empty in certain situations. (25329, 26168, 26208, 25301)
· Some Materials Project searches resulted only in error messages, due to newly introduced fields in the database which could be empty, which tripped up our parser. (27124)
· QuantumATK could crash when running in parallel if a user gave a specific filename for the checkpoint file, due to an MPI race condition. (27481)
· Result files generated with absolute paths for checkpoint files could not be opened in NanoLab. (27478)
· Selection of automatic number of threads in the Job Manager (PBS and Slurm plugins for remote execution) produced an unnecessary warning. (26505)
· Files containing unicode (in case special characters were used in usernames or folders) were not correctly copied back from the server. (26505)
License & download details
If you are already a customer with an active maintenance contract, you can download the update from SolvNet.
If you are not a customer and you wish to try QuantumATK, please apply for a free 30-day evaluation license on Synopsys EVAL portal.