DFT+U

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UNDER CONSTRUCTION...

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

LDAU = .TRUE.

LDAUL = 3 1

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)

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