Bugfix update VNL-ATK 2016.4

Mar 09 2017

A bugfix update to VNL-ATK 2016 has been released (version 2016.4). 

Download it from http://quantumwise.com/products/download as usual.

For more information about VNL-ATK 2016, see the original release letter.


2016.4 updates

Important message

In order to make plots more consistent when dealing with atoms outside the unit cell, a new wrapping algorithm was implemented in ATK 2016.3. Unfortunately, this method is incompatible with calculations performed with older versions of ATK. That means, that if you "nlread" the calculation from an older NC file (ran with 2016.2 or older) and compute e.g. the ElectrostaticDifferencePotential, the plot will appear to be incorrect. To avoid this, ATK 2016.4 will check if the calculation is old, and refuse to compute the grid data. The only way to work around this is to either rerun the calculation in ATK 2016.4, or use 2016.2 to compute the grid data. If you used 2016.3 for the calculation, you can safely use 2016.4 for post-processing. If, however, you use ATK 2016.3 for post-processing of files from 2016.2 or older, the data will be wrong (or appear to be, when plotted).

Regular bugs

  • Thermoelectrics plugin corrected for spin-polarized cases (18686)
  • Fixed error in nlsave when running an IVCurve with NoCheckpointHandler (18745)
  • QuantumEspresso configuration reader updated for new QE file formats (18854)
  • OpenBabel parser error fixed (18802)
  • Corrected the behavior of polyhedra plots when hiding atoms (16419, 17158, 16564)
  • Fix for thermostats not correctly dealing with constraints vs. thermalized groups (19660)

Improvements and additions

  • Input fields which take a floating point number now accept both decimal points and commas more generally (17998)
  • Added export of band data from the Bandstructure analyzer (18769)
  • The "General Info" plugin now also supports SurfaceConfigurations (18397)
  • Prevent VNL from being started as root when installer is run with sudo (18274)
  • Some minor fixes to TremoloX, the ATK-Classical backengine

Minor fixes

  • Fix crash that occurred when changing color maps in ProjectedLocalDensityOfStates (18409)
  • Removed empty menus from the Crystal Builder (18929)