JDFTx  1.2.1
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add-U

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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