DFT+U

go back to Main Page, Computational Resources, Chemistry & More, Group Pages

UNDER CONSTRUCTION...

To perform a DFT + U calculation using VASP you just have to add the following flags to your INCAR file:

GGA = PW | PB | LM | 91 | PE | RP | PS | AM (Depending on the functional you want to use)[1]

LDAU = .TRUE.

LDAUL = "value" \t → It specifies the $l$-quantum number (one number for each species) for which the on-site interaction is added.

LDAUU = 5.5 0.0

LDAUJ = 1.0 0.0

LASPH = .TRUE.

NOTE: In VASP there are several DFT + U approaches that can be used. You can specify the one you want by setting the corresponding values in the flag LDAUTYPE = "value". The default approach in VASP is the one introduced by Dudarev et al. (LDAUTYPE = 2). For further details see VASP manual.[2]