Why does the volume of my structure expand upon geometry relaxation through DFT in VASP?

I am relaxing the plastic crystal Li2SO4 (space group Fm-3m) using the Projector Augmented Wave (PAW) method and a revised PBE for solids (PBEsol). The INCAR I used can be found below. When...

25 November 2022 3,375 3 View