Search found 1 match
- Fri Jul 29, 2016 9:52 pm
- Forum: Ground state
- Topic: LDA+U with U correction on p-orbitals
- Replies: 2
- Views: 4862
LDA+U with U correction on p-orbitals
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 differe...