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--- exercises:2017_uzh_cmest:band [2017/10/17 10:54] – jglan
+++ exercises:2017_uzh_cmest:band [2017/10/17 10:59] – jglan
@@ Line 153: / Line 153: @@
   * Lookup the special points for the $\Gamma$, $X$,$M$,$R$ points in the [[http://pubs.acs.org/doi/abs/10.1021/cm3032225|mentioned paper]] (make sure you choose the right lattice). Calculate and plot the band structure for WO3 lattice along $\Gamma$, $X$,$M$,$\Gamma$,$R$,$M$ (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.
+  * How many orbital energies do you get and why? 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 ''cp2k_bs2csv.py'' from below, 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.