Research Data For: "Band Structure Interpolation Using Optimized Local Orbitals From Linear-Scaling Density-Functional Theory"

This file was created by Laura E. Ratcliff on 23rd March 2018. It contains the input files employed for the ONETEP and CASTEP calculations in the above publication. Directory Listing: castep/ Contains the input files used to generate the CASTEP reference data. onetep/ Contains the input files used to generate all of the ONETEP data, where filenames are labelled with the number of repeat CNT units, val (cond) indicates a valence (conduction) calculation and the suffixes follow a similar labelling convention to that employed in the manuscript.