Hi. I have been trying to reproduce some of your data. It seems that I can only get similar band gap and ΔH using your U values and other parameters only when I use a primitive cell and not a unit cell with higher symmetry. Moreover, after lowering a cell of specific space group to a primitive and optimizing it, I can only increase the symmetry to a very different space group compared to the initial.
I would like to know whether you did optimization and band structure/DOS on the primitive and if yes, then why? Also the final space group that you mention besides each structure, is it the same as the initial space group from which you got your primitive cell?