Hi all

I want to calculate band gap of a perovskite structure at different pressures, first I did cell optimization of different pressures, then I used optimized lattice constant and relaxed atomic coordinates as inputs to calculate band gap

As it's known band gap should increase with increasing pressure, but from pressure 1 Gpa to 5 Gpa , my band gaps decreasing, my question is:

Is this a correct way to calculate pressure dependence band gap? if no , what method I should use in abinit? if yes why this is happening with me?

regards

Nawzad