JDFTx  1.7.0


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

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


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

  • <species> <atom> <orbDesc> [<coeff>=1.0]
  • Gaussian <x0> <x1> <x2> [<sigma>=1] [<orbDesc>=s] [<coeff>=1.0]
  • Numerical <b> [<x0> <x1> <x2>] [<coeff>=1.0]

The first syntax selects an atomic orbital of the <atom>th atom (1-based index) of species named <species>. Orbital code <orbDesc> is as in command density-of-states, but only codes for individual orbitals eg. px, dxy can be used. (Codes for a set of orbitals eg. p, d are not allowed here.)

The second syntax selects a Gaussian orbital of sigma = n*<sigma> bohrs, where n is the principal quantum number in <orbDesc> (default 1), and with angular quantum numbers as specified in <orbDesc> (default s). The orbital will be centered at <x0>,<x1>,<x2> in the coordinate system set by coords-type.

The third syntax selects numerical orbital number <b> (0-based index) read from the file specified in command wannier, and optionally offsets it to the location specified by <x0>,<x1>,<x2>.

When using multiple orbitals (of any type) in a linear combination, specify all default parameters explicitly before providing <coeff>.

Specify this command once for each Wannier function.


  • wannier-center Cu 1 dxy #dxy orbital on first Cu atom.
  • wannier-center Gaussian 0 0 0 1.5 #Gaussian orbital at origin with sigma=1.5.
  • wannier-center Numerical 1 #Second numerical orbital without offset.
  • wannier-center Cu 1 dxy 0.707 Numerical 1 0 0 0 0.707 #Linear combination of first and third example above.


Requires:     ion     spintype     wannier-dump-name     wannier-initial-state

Forbids:     (None)

Allow multiple:    yes

Default:     (None)

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