When we present our Density Functional Theory simulation results e.g. lattice parameters, stacking fault energies, band gaps, etc. to people who are experimentalists then the very first question which they ask is about the validity of those numbers. Since the calculations are done at ~0 kelvin, ...
I have performed the DFT calculation for Silicon in Quantum ESPRESO. I have tried to calculate the electronic band structure, the shape of wiggles of bands are mostly matching but the energy values are not matching with the referenced literatures. I have attached the figure of the calculated band...
