DFT+U

go back to Main Page, Núria López and Group, 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 → The value of this flag depens on the functional you want to use)[1]

LDAU = .TRUE.

LDAUL = "value" → It specifies the l-quantum number for which the on-site interaction is added (1 = p ; 2 = d ; 3 = f).

LDAUU = "value" → It specifies the effective on-site Coulomb interaction parameters (U).

LDAUJ = "value" → It specifies the effective on-site Exchange interaction parameters (J).

IMPORTANT NOTES:

• In VASP there are several DFT + U approaches that can be used. You can specify the one you want by setting the corresponding value 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]

• (one number for each species!)

• It is not meaningful to compare the total energies resulting from calculations with different U and/or J (c.q. Ueff = U - J in case of Dudarev's approach).

• LASPH = .TRUE.