Dataset of electron-phonon coupling calculations for graphene using DFTBephy

This dataset accompanies the publication titled "DFTBephy: A DFTB-based Approach for Electron-Phonon Coupling Calculations".

The ZIP file contains results for graphene obtained with DFTBephy for different parametrizations (matsci, mio and 3ob) and one SCC calculation (matsci-scc). The corresponding directories contain the optimized unit-cell (geo_end.gen), the electronic band-structure and phonon dispersion along a band-path (path_el_bandstructure.json and path_ph_bandstructure.json), the (square of the) electron-phonon coupling matrix close to the K-point (el-ph-Nq200-K.hdf5), and the electronic life-times on a k-mesh (relaxation-times-fine.hdf5).