# INSTRUCTIONS EXERCISE 3

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

**Input Files**

`graphite.scf`ground state calculation`graphite.nscf`compute the Bloch states on a regular grid`graphite.pw2wan`compute the overlap and projections`graphite.win`wannier90 input

**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