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Update VNL-ATK 2014.3 released

Jul 21 2015

An update VNL-ATK 2014.3 is now available for download. The new version introduces a variety of bug fixes.

Main changes

  • A large number of fixes for spin-orbit, spin-polarized and non-collinear models
  • BSSE and Grimme now work together
  • nlsave/nlread MGGA-TB09 calculations now saves and restores the "c" parameter properly
  • A few updates in ATK-Classical/TremoloX

Download VNL-ATK 2014.3 here

Important note: It is strongly recommended to uninstall version 2014.x 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)

  • Spin-orbit, spin-polarized and non-collinear models corrected and improved
    • Updated how all 3D grid objects are handled w.r.t. spin for consistency and correctness. For instance, you no longer specify the spin parameter when you compute the grid, only when you query it (via the evaluate method).
    • Spin-orbit model for selfconsistent semi-empirical Slater-Koster and Huckel corrected
    • Correctly handle the imaginary UPUP/DOWNDOWN part in sparse Fourier transforms (8975)
    • Spin-polarized electron density for the extended Huckel model corrected (10104)
    • Fixed non-collinear dense transmission coefficient (now L->R) (9318)
  • Fix for DeviceDensityOfStates with spin-orbit (9027)
  • BSSE and Grimme now work together
  • Neumann boundary conditions for FFT2D
    • Fixed for bulk configuration (9186)
    • Disable double Neumann in any direction (9231)
  • LocalStress, several bugs fixed
  • nlsave/nlread MGGA-TB09 calculations now saves and restores the "c" parameter properly¬†(9430)

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

  • Effective mass now requires that you specifies a direction, i.e. we no longer compute the tensor and then project, since this doesn't work for degenerate bands
    • Also corrected the fractional coordinate in the report
  • Improved error message for phonon calculations using semi-empirical models without a pair potential (9513)
  • 1D projector constant CPU usage fixed (9226)
  • Restart polarized calculation from unpolarized initial state (9418)
  • Fixes for bands_above_fermi_level in Bandstructure/DensityOfStates (8987)
  • Make GridValues.evaluate/derivatives always return a PhysicalQuantity (10062)
  • ATK-Classical/TremoloX
    • Bugfix for potentials with tags
    • Corrected a parameter in the Oligschleger_Se_1996 potential
    • Minor updates in the ATK-Classical plugins
    • Fixed small error in the reference manual for the Morse potential

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. Also see the 2014.2 release notes for a few smaller known issues.

 

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