transition metal oxide GGA and HSE06, +U or not
Posted: Fri Jul 08, 2016 11:39 pm
Hello,
(This is not a question of whether to use HSE06 and +U together.)
I wonder if one needs to use the +U term in the first step to determine the cell parameters of the transition metal oxide, and then use HSE06 without +U to get the band gap values or optical properties. Does it have any advantage, or otherwise?
Thanks,
Terence
(This is not a question of whether to use HSE06 and +U together.)
I wonder if one needs to use the +U term in the first step to determine the cell parameters of the transition metal oxide, and then use HSE06 without +U to get the band gap values or optical properties. Does it have any advantage, or otherwise?
Thanks,
Terence