Theory confirming experiment is quite different from theory predicting new physics. I think the best use of these types of ab initio DFT calculations is to inte

Theory confirming experiment is quite different from theory predicting new physics. I think the best use of these types of ab initio DFT calculations is to interpret experimental results. Back in grad school, my theoretical chemistry group regularly was able to help clear up confusing experimental findings with these exact type of calculations (in fact using the same program as used in this paper, VASP).