INSTRUCTIONS EXERCISE 3

Outline: Obtain and plot MLWF for the lower lying bands in graphite
Input Files

Wannier Functions
From the spreads you will see the that the MLWF fall into two catagories. Plot one MLWF of each type (note: you will need to re-run pw2wannier90, but you don't need to re-compute the A and M matricies

Projected Bandstructure
We can compute the bandstructure, and project in onto the contributions of one set of MLWF. Add the keywords

restart = plot
bands_plot = T
bands_plot_project = X Y Z

where bands_plot_project is a list of wannier functions (numbered as per the wout file)

Convergence
Compare the W90 bandstrucuture against the one from pwscf

You can compare against the full PW bands. To help you wannier90 writes out the kpoints in the file graphite_bands.kpt. There is a small fortran program to help with this. To save you time you can download the bands