LOCPOT with LDAU

[geunsik_lee1]

Dear all,

I have LOCPOT by LVTOT=.TRUE., LVHAR=.TRUE. together with LDAU=.TRUE. to describe non-zero Hubbard potential for some transition metal elements.
Does anyone know whether the potential values in LOCPOT include the Hubbard term or not.

Thanks in advance,
Geunsik

[martin.schlipf]

The local potential is local in the sense of it can be written as V(r). Compare this to how the LDA+U interaction is defined on orbitals.

You can easily verify this for yourself. Just run a LDA+U calculation without update ALGO=None and investigate LOCPOT when you change the U value.