Standard run for GaAs

If no optimization blocks are defined, Hamster defaults to a standard run, computing the Hamiltonian and eigenvalues. In this case, an optimized parameter set must be provided via the init_params tag. The distance-dependence functions can either be supplied directly or re-interpolated as needed. Note that the cutoff rcut and the distance-dependence parameters alpha must remain consistent across calculations; otherwise, the results may be erroneous. Input files are found here.

For each material to be modeled, an orbital basis must be specified. Hybrid orbitals are a special case since they are identical apart from their spatial orientation. The nnaxes argument can be used to automatically set these orientations based on the bonding axes between an atom and its nearest neighbors (e.g., As in this case).

By default, the Hamiltonian will be diagonalized to compute the energy eigenvalue spectrum for the provided k-points and store them in a file Es.dat. This file can be read using the read_from_file function from the Hamster package.