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ATK 11.8.2, minor updates PDF Print E-mail
Friday, 09 December 2011 17:01
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ATK 11.8.2 fixes a few minor problems in 11.8.1 and 11.8.0. There is no immediate reason to update unless you experience the specific problems indicated below.

The update can be obtained from the usual download page. It's best to uninstall any existing installation of ATK 11.8.x before installing this update, in order to avoid confusion with paths, desktop icons, etc.

For general information about ATK 11.8 see the original release letter.

 

Changes in ATK 11.8.2:

  • Fixed incorrect geometry check for heterogeneous systems
  • Improved logic of self-consistent vs. non-self-consistent for device systems run with Slater-Koster models or Huckel
  • Corrected unit conversion for +U set up from VNL (confusion of eV vs. H)
  • Improved symmetry recognition algorithm
  • Touch-up to two provided Slater-Koster files (cp2k/scc/S-S and Zn-Zn) for  inconsistent internal formatting.
  • Small bug-fix in Molecular Junction Custom Builder.
  • Solved non-appearing file browser in some dialogs (when clicking the "..." button)
  • Updated several tutorials


Changes in ATK 11.8.1:

  • Fixed some provided Slater-Koster files that had a slightly inconsistent internal formatting which caused them not to be readable by ATK 11.8.0.
  • Ensure that ATK supports the Slater-Koster files currently downloadable from dftb.org. Some files still need to be renamed manually, viz. those which do not conform to the standard naming X-Y.skf where X and Y are chemical element symbols.
  • Stress tensor output in log file is now fully consistent with the cell geometry.
  • Added manual entry for AtomicShift.
  • Added missing Qt image libraries; solves startup warning message and missing "spinner", missing Matplotlib icons for OpticalSpectrum plot, and also enables export of several additional image file formats (for instance JPG, BMP, and TIFF).


 
 
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