Project 3.4 Silicon Band Structure plotting using Python

Parameters of bndplot (Bands.py)

• datafile is the bands.dat.gnu file generated from band.x

• fermi is the Fermi energy

• symmetryfile is the standard output file of band.x (bands.pp.out)

• subplot is the axes that you want to plot the band on

• use name_k_points=['L','G','X','U','G'] where G is Gamma point to label the high symmetry points. It must have the same length as the variable 'temp'

• use shift_fermi=1 to shift the Fermi energy to zero

• use color='black' to manually set the color of the band structure plot. Useful to plot two band structure together for comparison

• use linestyle='dashed' to manually set the linestyle of the band structure plot. Useful to plot two band structure together for comparison

• use range=[-5,5] to set the energy range for plotting the band structure

• use legend='Si, PBE' to set the legend of the bands

Run.py

• This file must be included in the same folder as that of bands.py.
• si.bands.dat.gnu is the input file.
• Set parameters needed for plotting.
• This file must be run to obtain the plot.

Final Band Structure plot

• The final band structure plot is shown below: