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Update VNL-ATK 2014.2 released

Jan 13 2015

An update to VNL-ATK 2014 is now available for download. The new version introduces a wide variety of smaller bug fixes, and some improved features.

Main changes

  • Updates to the VASP plugins, to support more flavors of DOSCAR files, and for MD Trajectories
  • A few serious bugs, which however you were rather unlikely to encounter, have been fixed
  • Several minor bug fixes for things that were more annoying than problematic
  • Some updated features

Download VNL-ATK 2014.2 here

Important note: It is strongly recommended to uninstall version 2014.0 or 2014.1 before installing the new version.

For additional information about ATK 2014, see the original release letter.

 

List of updates

The numbers in parenthesis are our internal issue tracking numbers, listed here just for our own reference.

Serious bugs (frequent, or affecting calculation results, or causing large disruptions in core functionality)

  • Calling evaluate() on TransmissionEigenvalues multiple times gave different results, because the underlying C++ object was corrupted by evaluate() itself - fixed (7950)
  • Work-around for MKL bug in FFT2D with grids containing 2n grid points (7701)
  • Long MD trajectories could not be viewed due to memory problems - fixed (7704)
  • Phonon band structure were calculated wrong for structure with negative coordinates (7729)

Bugs (infrequent or not affecting results, but annoying when you hit them)

  • EffectiveMass Analyzer showed incorrect band index (7684)
  • Specified doping (actually, atomic compensation charges) is now kept when increasing the size of the central region in a device (7479)
  • Nanoribbons and nanotubes generated in the Builder are now BulkConfigurations (instead of special classes, which tripped up plugins and drop events) (8141)
  • Abinit failed to run when the configuration contained too many atoms (7492)
  • Selection in DOS visualizer with noncollinear and spin-orbit fixed (8178)
  • Maximum number of eigenvalues for noncollinear/spin-orbit in DensityOfStates+Bandstructure fixed. Caused problems using the bands_above_fermi_level argument (7477, 7943)
  • Classical potential class EAM_HPd_2008 fixed - filename reference was wrong (8183)
  • Fixed issue with nlprint for EffectiveMass for Cartesian directions (7675)
  • ExpressionSelect (Builder) handles incorrect expressions better, instead of just selecting all atoms (7947)
  • Modified the threshold for two-probe device checks - older version caused problems for very long devices due to rounding (7909). This issue may not be 100% fixed, but you have to use very long devices to see it.
  • OpticalSpectrum no longer reports spin up and down separately for the dielectric constant (which makes no sense); notes added to the Reference Manual also (7969)
  • Command line shortcut now makes certain to run the correct "atkpython", even if you have several versions installed (7677)
  • The "c" parameter is now properly kept when dropping a Meta-GGA configuration on Scripter (7705)
  • Symmetry labels now remain in the band structure plot when you set the axis limits using the Customize dialog (6899)

Minor bugs (hardly noticed, or very infrequent)

  • y axis label was wrong for ExchangeCorrelationPotential in Projector1D (7678)
  • Builder did not respect "exclusive mode" any more, so you could "fall out" of the Move tool for instance (8004)
  • Files added to project subdirectory were not properly selected and loaded (7914)
  • Fix for filename in IVGenerator (7806)
  • Fix for k-point symmetry errors in cases when ghost atoms and normal atoms of the same element have different basis sets (7948)
  • Fix for Mac OS X MDI problems in the Viewer (7520)
  • JobManager - disabled starting of queue, when something is already running (7702)
  • Improved messages in the Electrode Validator (7683)
  • Legend now updates automatically when changing curve labels in the 1D Projector (7493)
  • Rare error in license system when the locale is not set correctly on Linux fixed (8008)
  • Removed line/point pickers for log-scale axes (7714)
  • Some inconsistencies in spin handling for spin-orbit fixed (7511)
  • Some SelfEnergyCalculator flags were not saved/restored properly in the Script Generator (7913)
  • Unsupported elements are now properly reported as such in the Script Generator (problem appeared for Gd for instance) (7960)
  • When the last stash item was deleted, it remained in the 3D view (when using shaders) - fixed (2981)
  • When you zoomed quite far into band structure plots, the plot points would disappear - fixed (7297)
  • A spurious bond could remain when deleting an atom in the Builder in special cases (8192)
  • OpenGL problem on (k)ubuntu 10.04 solved (7330)

Improvements

Not everything that doesn't work as intended is a "bug" - sometimes we just don't have time to implement everything at once :-)

  • Several updates to the VASP plugins, to support more cases found in DOSCAR and EIGENVAL files (e.g. Cartesian k-points, or various types of projections), and for MD Trajectories with NWRITE=2. (7718, 7733, 7791, 7669, 8206)
  • Improvements to parsing QuantumEspresso files (7949, 7534)
  • Enabling StillingerWeber_BN_2005 potential again (8183)
  • Better handling of view settings when using "repeat" and "undo" in the Builder (7706)
  • Added license config to installer (7998)
  • Improved memory usage esitmate for noncollinear calculations (7934)
  • Visualization of FHI-AIMS density of states objects enabled (7039)
  • Better sorting of database search results (7464)
  • Improved CIF parser, to import files with ":" in the HM symbol - also gives better error messages when it fails (8003)
  • Memory usage widget fixed (appeared behind other windows, and on Mac OS could not even be moved in front of the New Calculator widget) (7465)
  • Removed GUI code from the passivation code, so it can be used in a script (7588)

 

Outstanding bugs and known issues

At the moment we are not aware of any bugs in ATK/VNL that would influence the results or significantly disrupt the operation of the software. We are still working on improving the graphical performance of VNL for large-scale systems (100,000+ atoms) and the new prototypes we have are already 2x faster in computation time for some parts, and also scale much better in parallel, so stay tuned for another great version to be released in 2015!

We are however alerted of the following points (besides very exotic and minor stuff):

  • VNL can crash if you click the Builder icon while a large configuration is being loaded - workaround: don't
  • Problems with mixed-version nc files - take care not to "nlsave" into existing NC files of older versions
  • Ghost atoms are rendered as usual atoms (but without bonds) in shader-based graphics, rather than wireframe as otherwise - fixed for 2015
  • The font color is set to the background color in interactive mode sometimes on Windows 8. No workaround available for now.

 Also, we had intended to make VNL 2014.2 start up properly on Windows without the need to have the "bin" directory in the PATH (or set as "Start in" folder for the Desktop shortcut) but that didn't work. So, you still need to either have it in your PATH or modify the Start in folder. The installer actually adds it to the PATH automatically, but in case someone else installed VNL on your machine, you may need to add it manually.

 

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