My Community

Hi,

I am trying to get the right band gap for GaN and Ga2O3 by correcting the interaction of p orbital of
N and O, however, I only see a trivial change of band gap for changes within the range of U-J= 0 to 8 eV,

LDAU = .TRUE.
LDAUTYPE = 2
LDAUL = -1 1 # Ga N
LDAUU = 0 0->8
LDAUJ = 0 0
LMAXMIX=4
LDAUPRINT=2

what can be the reason ?

Thank you for your help

The LDA+U method was developed to correct energies of nonbonding electrons.