JDFTx  1.2.1
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wannier-center

Syntax:

wannier-center <aorb1> [<aorb2> ...]

Note: only available in calculations using the 'wannier' executable.

Description:

Specify trial orbital for a wannier function as a linear combination of atomic orbitals <aorb*>. The syntax for each <aorb> is:

<x0> <x1> <x2> [<a>=1|spName] [<orbDesc>=s] [<coeff>=1.0]

which represents an atomic orbital centered at <x0>,<x1>,<x2> (coordinate system set by coords-type).

If <a> is the name of one of the pseudopotentials, then its atomic orbitals will be used; otherwise a hydrogenic orbital of decay length n*<a> bohrs, where n is the principal quantum number in <orbDesc> will be used.

The orbital code <orbDesc> is as in command density-of-states.

Specify <a>, <orbDesc> and <coeff> explicitly when using multiple orbitals; the defaults only apply to the single orbital case.

Alternately, for using numerical trial orbitals that have been input using command wannier, use the syntax:

<x0> <x1> <x2> numerical <b> [<coeff>=1.0]

where <b> is the 0-based index of the input orbital, and <coeff> may be used to linearly combine numerical orbitals with other numerical or atomic / hydrogenic orbitals as specified above.

Specify this command once for each Wannier function.

Properties:

Requires:     coords-type     latt-scale     spintype     wannier-dump-name     wannier-initial-state

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

Back to: Input file documentation or Index of commands