DFT+U

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

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GGA = PW | PB | LM | 91 | PE | RP | PS | AM → The value of this flag depens on the DFT 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).

LASPH = .TRUE. → VASP recommends to add this flag to the INCAR file when using gradient corrected functionals.

LMAXMIX = 4 → DFT+U calculations may require LMAXMIX up to 4 for d-electrons (or 6 for f-elements) for faster convergence to the groundstate

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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).[2] For further details on this flag, see the online VASP manual.[3]

• The values in LDAUL, LDAUU and LDAUJ must be specified for all atomic species!

• The default value in VASP for LDAUL is 2, so do not forget to specify your correct values for this flag in your INCAR file!

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