Syntax:

add-U <species> <orbDesc> <UminusJ> [Vext <atom> <V>] ... [ <species2> ... ]

Description:

Add U correction (DFT+U) to specified species and orbitals, in the simplified rotationally-invariant scheme of [Dudarev et al, Phys. Rev. B 57, 1505], where the correction depends only on U - J.

<species> is a species identifier (see command ion-species)
<orbDesc> is one of s,p,d or f.
<UminusJ> = U-J is the on-site correction energy in hartrees.
Vext <atom> <V>: optionally specify an external potential on the atomic projection which may be used to calculate U from linear response. <atom> is the atom number of this species (1-based) to perturb by strength <V> (in Eh). Multiple Vext's may appear per U channel to perturb multiple atoms simultaneously.

Repeat the sequence for corrections to multiple species. If pseudoatom has multiple shells of same angular momentum, prefix <orbDesc> with a number e.g. 1p or 2p to select the first or second p shell respectively.

Properties:

Requires: ion

Forbids: (None)

Allow multiple: no

Default: (None)

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