A few years ago, I wrote a simple Fortran 2003 code to compute
bandstructures using the empirical pseudopotential method, and which
also has basic capabilities to also compute the density of states. It
was just a bit of fun, done in my free time between my Masters and my
PhD, but I was thinking about it the other day and decided to dig up my
old notes and see what was left to implement.
The algorithm of course constructs the matrix equation
H \psi = E \psi
where H depends on the wavevectors k, lattice vectors G, and pseudopotentials, and solves for its eigenvalues and eigenvectors, the eigenvalues being the values of the energy bands at each k, plot-able as
a bandstructure if k is varied along the high symmetry directions.
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