[Wien] Why unit cell energy is same on increasing pressure ? and Band gap problem with pressure.

[Stefaan Cottenier]

> Your lowest energy is at 10GPa,

Ups.. I did not notice that, as I compared only the 0 and 30 GPa cases.

My guess about what has happened: GGA was used to determine the 4 
volumes. While the table shows not the GGA energies but rather the GGA+U 
energies.

If that guess is correct, then the advice is: be consistent and 
determine the pressure at the same level of theory as you use for the 
band gap. This holds at least for GGA+U, not as much for mBJ as the 
latter is not a functional (no forces = no internal positions).

Stefaan