LDA+U with U correction on p-orbitals
Posted: Fri Jul 29, 2016 9:52 pm
Hi ABINITers,
Looking at the tutorial on DFT+U it is stated that: "You cannot treat s and p orbitals with LDA+U in the present version of ABINIT."
However, I tried applying lpawu = 1 on the Oxygen atoms in and Li2O2 structure. To my surprise it actually runs and spits out something different than just running plain LDA. (The output file also indicates that it is actually doing some +U correction).
So, if ABINIT it doesn't treat s and p orbitals with a +U correction what is it doing when I set lpawu = 1?
I'm running v. 7.10.2.
best,
Nicolai
Looking at the tutorial on DFT+U it is stated that: "You cannot treat s and p orbitals with LDA+U in the present version of ABINIT."
However, I tried applying lpawu = 1 on the Oxygen atoms in and Li2O2 structure. To my surprise it actually runs and spits out something different than just running plain LDA. (The output file also indicates that it is actually doing some +U correction).
So, if ABINIT it doesn't treat s and p orbitals with a +U correction what is it doing when I set lpawu = 1?
I'm running v. 7.10.2.
best,
Nicolai