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LOCPOT with LDAU

Posted: Fri Jun 19, 2020 7:53 am
by 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

Re: LOCPOT with LDAU

Posted: Mon Jun 22, 2020 2:19 pm
by 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.