DFT+U Configuration¶

When "hubbards": "wang" is set, we apply hubbard corrections to certain transition metals in the presence of oxygen.

Warning

Only PBE ("gga": "PE") is supported with DFT+U in vasp_manager

We use LDAUTYPE=2: The simplified (rotationally invariant) approach to DFT+U, introduced by Dudarev et al ¹ and U-J coefficients from Wang et al ². If no elements needing DFT+U are found in the structure, DFT+U is automatically not used.

In the generated INCAR, this looks like:

# Example for FeO
#= DFT+U =#
LDAU = .TRUE.
LDAUPRINT = 1
LDAUU = 4.0 0.0
LDAUJ = 0.0 0.0
LDAUL = 2 -1
LMAXMIX = 4

The DFT+U elements and their settings can be found in hubbards.json.

hubbards.json

{
  "wang": {
    "Co": {"L": 2, "U": 3.3},
    "Cr": {"L": 2, "U": 3.5},
    "Cu": {"L": 2, "U": 4.0},
    "Fe": {"L": 2, "U": 4.0},
    "Mn": {"L": 2, "U": 3.8},
    "Ni": {"L": 2, "U": 6.4},
    "Np": {"L": 3, "U": 4.0},
    "Pa": {"L": 3, "U": 4.0},
    "Pu": {"L": 3, "U": 4.0},
    "Th": {"L": 3, "U": 4.0},
    "U": {"L": 3, "U": 4.0},
    "V": {"L": 2, "U": 3.1}
  }
}