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--- exercises:2016_uzh_cmest:band_structure_calculation [2016/11/06 15:04] – tmueller
+++ exercises:2016_uzh_cmest:band_structure_calculation [2016/11/06 15:05] – tmueller
@@ Line 97: / Line 97: @@
   * By specifying the ''KPOINT'' section you are enabling the K-Point calculation.
   * While you could specify the K-Points directly, we are using the Monkhorst-Pack scheme [(http://journals.aps.org/prb/abstract/10.1103/PhysRevB.13.5188)] to generate them. The numbers following the keyword ''MONKHORST-PACK'' specify the tiling of the brillouin zone.
-  * After the basic calculation, CP2K calculates the energies along certain lines, denoted as ''KPOINT_SET'' (when you check [https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS/BAND_STRUCTURE/KPOINT_SET.html|the documentation] you will note that this section can be repeated).
+  * After the basic calculation, CP2K calculates the energies along certain lines, denoted as ''KPOINT_SET'' (when you check [[https://manual.cp2k.org/trunk/CP2K_INPUT/FORCE_EVAL/DFT/KPOINTS/BAND_STRUCTURE/KPOINT_SET.html|the documentation]] you will note that this section can be repeated).
   * The keyword ''NPOINTS'' specifies how many points (in the addition to the starting point) should be sampled between two special points.
   * The ''SPECIAL_POINT'' keyword is used to specify the start-, mid- and endpoints of the line. Those points usually denote special points in the reciprocal lattice/unit cell, like the $\Gamma$, $M$ or $K$ point. You can find the definition for these in the appendix section of [[http://www.sciencedirect.com/science/article/pii/S0927025610002697|this paper]]. This keyword can also be specified multiple times, making it possible to directly get the band structure for a complete //path//.