The 2015.1 update for Virtual NanoLab and Atomistix ToolKit is now available for download. This release fixes a few smaller and larger bugs.
Download VNL-ATK 2015.1 hereFixed bugs and updates- Small truncations in the real-space density in GGA and MGGA could lead to bad convergence - should be much better now.
- Nanowire and Wulff constructor plugins: fixed bug about unit of radius.
- Bands below Fermi level can now be set to zero for effective mass in the Script Generator.
- Spectral current plot in IV-Plot was not updated when changing the temperature.
- Export dialog from builder would start up in the previous project, not the current.
- The editor now saves in the project directory by default.
- Grimme-D3 does not use the 3-center term by default - it incurs an extremely large performance penalty but typically only a small improvement of the results.
- Generated script for SpinTransferTorque analysis improved.
- GridSampling now has a minimal gridSize (4,4,4); smaller dimensions will lead to segmentation faults in FFT.
- Using the Move Tool would reset the graphics properties of selected atoms.
- Catch and show error messages from failed relaxations using the Quick Optimizer in a dialog.
- Phonon Vibrational Visualizer: overlay mode fixed + don't reset the camera when the mode is changed.
- SpinTransferTorque, fix for keyword "spin" + improved error message.
- DynamicalMatrix - nlprint and nlsave/nlread implemented.
- Sign error for Fermi shift in InelasticTransmissionSpectrum, elasticCurrent fixed.
- Added license_file command-line argument for installer.
- VNL now behaves better when you change to/from maximized window
- The width of the file browser can now be made narrower than the longest filename
- Give a color warning in "bulk to device"
- ... and a few more minor, mostly technical issues
For more details on new features in VNL-ATK 2015, see the
original release letter.
Known outstanding issuesA few remaining bugs could not be fixed in time for this release.
- It is not possible to "nlprint" a ProjectedLocalDensityOfStates made from a DeviceDensityOfStates object. This also affects the "Text representation" plugin on the LabFloor. For a work-around, see http://quantumwise.com/forum/index.php?topic=3820
- Issues with plotting transmission eigenstates for spin-polarized calculations.
- Using interactive mode on Windows 8 or 10, all text is printed with the background color, making it impossible to read anything. A work-around is available: http://quantumwise.com/forum/index.php?topic=3065.msg16709#msg16709
- VNL fails to run on LUbuntu - a work-around is available, contact us if help is required.
- Be careful when using Undo/Redo for a NEB path, if you are editing the images; some issues have been observed.
- Running MD in parallel on Windows doesn't work due to a bug in the ASE library. Anyway, you should not run MD with classical potentials in MPI parallel anyway (use threading though!) and for DFT-MD you probably want to use a Linux cluster!
