Re: Plotting zone structure

[Fabian Ducry]

Dear Mikhail,

At the very end of the exercise page there is a python script that converts theWO3.bs file to a csv-file and instructions on how to plot that with gnuplot.

To convert the band structure file to a file which can be plotted directly, you can use the script cp2k_bs2csv.py from below [...]

gnuplot>set yrange [-8:14]
gnuplot>plot for [i=4:23] "WO3.bs.set-1.csv" u 0:i w l t ""

Best,

Fabian

[Fabian Ducry]

On the x-axis there are the k-points between the symmetry points specified in

               SPECIAL_POINT ???   #GAMA
               SPECIAL_POINT ???   #X
               SPECIAL_POINT ???   #M
               SPECIAL_POINT ???   #GAMA
               SPECIAL_POINT ???   #R
               SPECIAL_POINT ???   #M

Along the line between each of those points you have

               NPOINTS ???

 

k-points. The band structure plot shows the electronic energies at each of these k-points. I strongly encurage you to read up on this topic if you intend to use DFT in the future.