Author Topic: Bugfix update VNL-ATK 2015.1 available  (Read 3826 times)

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Offline Umberto Martinez

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Bugfix update VNL-ATK 2015.1 available
« on: December 2, 2015, 10:37 »
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 here

Fixed 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 issues

A 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!

« Last Edit: July 21, 2016, 15:37 by Umberto Martinez »