Research data supporting 'Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory'.

Input and output files for the simulations performed for the publication "Simulation of electron energy loss spectra of nanomaterials with linear-scaling density functional theory" Several software packages were used: onetep (linear Scaling DFT) http://www.onetep.org/ castep (conventional plane wave DFT) http://www.castep.org/ ELK (all electron DFT) http://elk.sourceforge.net/ OptaDoS (computing spectra) http://www.optados.org/ Input files for all simulations are included, as are relevant textual and binary outputs. The data to reproduce the experimental lines is not included, but may be extracted from the publications cited in the paper. Viewers may find the .elnes_bin and .odi files of particular interest as these may be used (together with OptaDoS) to compute new EEL spectra for the atoms studied using different broadening parameters or in polarised geometries (i.e. not isotropically averaged).