generates k-points along a set of lines defined in the Brillouin zone. kplist defines the number of points used for each part of the path.


  • Electronic or phontonic band structures are usually calculated along a certain path in the Brillouin zone. GTBZLines generates such paths. kpath is a list containing the symmetry points of the path and the names of the symmetry points. If standard paths for a certain Brillouin zone are used, those lists can be generated by GTBZPath. kplist contains the number of k-points in each part of the path, i.e. between two symmetry points.
  • The output is used in GTBandStructure to plot the corresponding band structures.
  • See: W. Hergert, M. Geilhufe, Group Theory in Solid State Physics and Photonics. Problem Solving with Mathematica, chapter 9.6

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Basic Examples  (1)Basic Examples  (1)

First load the package:

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The path for the fcc structure will be generated:

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A full list of k-points along the lines will be generated. We have 7 symmetry points in the path, i.e. 6 lines will be generated. The number of points along each line has to be specified:

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The numbers can be different along all lines.

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