Data for Band structure interpolation using optimized local orbitals from linear-scaling density functional theory

By comparing with the results from a traditional plane-wave pseudopotential calculation, the optimized local orbitals are found to provide an excellent description of the occupied bands and some low-lying unoccupied bands, with consistent agreement across the Brillouin zone. However free-electron-like states derived from weakly bound states independent of the σ and π orbitals can only be found if additional local orbitals are included.<br><br>Data record consists of a zip archive containing a readme file and two sub-folders containing raw data in .dat , .cell and .param format.

The two sub-folders are as follows: 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.