Heusler Tetragonal Distortion

This database is calculated using the VASP implementation of density functional theory (DFT). We use a value of ENMAX = 980 eV to determine the plane-wave cut-off and a k-grid fixed at 11x11x11 and the pre built pseudopotentials. We find that these parameters are an overkill, however since we are working in the spirit of high-throughput computing we want no questions over the validity of the calculations.

--- Created by Thomas Archer, Trinity College, Dublin ---