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--- exercises:2016_uzh_cmest:band_structure_calculation [2016/11/06 15:05] – tmueller
+++ exercises:2016_uzh_cmest:band_structure_calculation [2016/11/06 15:06] – tmueller
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 Your tasks:
-  * Lookup the special points for the $\Gamma$, $M$, $K$ points in the mentioned paper (make sure you choose the right lattice). Calculate and plot the band structure for graphene from $\Gamma$ over $M$, $K$ back to $\Gamma$ (you are free to decide whether to use multiple K-Point sets are multiple special points in a single set). Mark the special points.
+  * Lookup the special points for the $\Gamma$, $M$, $K$ points in the mentioned paper (make sure you choose the right lattice). Calculate and plot the band structure for graphene from $\Gamma$ over $M$, $K$ back to $\Gamma$ (you are free to decide whether to use multiple K-Point sets are multiple special points in a single set). Mark the special points. Choose an appropriate number of interpolation points to get a smooth plot.
   * Compare your plot with plots from literature. What is different?
   * Why do you get 8 orbital energies? Try to change the input to get more unoccupied orbitals.
 To convert the band structure file to a file which can be loaded directly into MATLAB for example, you can use the script ''/users/tiziano/bin/cp2k_bs2csv.py'' which when passed a band structure file ''graphene.bs'' as an argument will write files ''graphene.bs-setN.csv'' for each set containing the K-Point coordinates and the energies in one line.