wannier

Syntax:

wannier <key1> <args1...>  <key2> <args2...>  ...

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

Description:

Control calculation and output of maximally-localized Wannier functions [20]. The possible <key>'s and their corresponding arguments are:

• addAtomicOrbitals yes|no

  Whether to automatically add atomic orbitals for each atom. Typically, this should be used with no wannier-center commands, and is recommended when using projection based windows. Default: no.

• pinAtomicOrbitals yes|no

  Whether to pin the atomic orbitals during minimization, as in wannier-center-pinned. Default: no.

• ignoreSemiCore yes|no

  Whether to drop inner orbitals of each angular momentum when adding atomic orbitals automatically (no effect if addAtomicOrbitals = no). Default: yes.

• localizationMeasure FiniteDifference | RealSpace

  Controls how the localization of the Wannier functions is calculated. The finite-difference reciprocal space measure of Marzari and Vanderbilt (default) is inexpensive, but its error scales as Nkpoints^(-2./3). The real space version is slower but its error scales as exp(-Nkpoints^(1/3)), and is preferable for quantitative applications. Note that the real-space version is not translationally invariant and wraps on a superlattice Wigner-Seitz cell centered at the origin.

• bStart <band>

  For fixed band calculations, 0-based index of lowest band used. If atomic orbitals have been added with semi-core ignored, this index excludes the ignored semi-core orbitals. The number of bands equals the number of wannier-centers specified. Default: 0. Use in insulator calculations to ignore semi-core orbitals.

• outerWindow <eMin> <eMax>

  Energy window within which bands contribute to wannier functions [28]. bStart is ignored if outerWindow is specified.

• innerWindow <eMin> <eMax>

  Inner energy window within which bands are used exactly [28]. Requires outerWindow, and innerWindow must be its subset.

• projectionThresholds <pOuter> <pInner>

  Bands with higher projection than <pOuter> will be included in outer window. Bands with higher projection than <pInner> will be included in inner window. <pOuter> must be smaller than <pInner>. If energy windows are also specified, the effective windows are unions of the energy and projection-based selections.

• frozenCenters <nFrozen> <filename>

  Include frozen Wannier centers imported as unitary rotations from <filename> (.mlwfU output from another wannier run on the same jdftx state), and force the current centers to be orthogonal to the imported ones. Note that all output of this run will include the frozen as well as new centers for convenience.

  Requires innerWindow if outerWindow is present, and the frozen centers must lie entirely within the inner window or fixed band range. (Effectively, the outer window used in generating the frozen centers must be a subset of the present inner window / fixed band range.)

• saveWfns yes|no

  Whether to write supercell wavefunctions in a spherical reciprocal-space basis. Default: no.

• saveWfnsRealSpace yes|no

  Whether to write supercell wavefunctions band-by-band in real space (can be enormous). Default: no.

• saveMomenta yes|no

  Whether to write momentum matrix elements in the same format as Hamiltonian. The output is real and antisymmetric, i.e. it is [r,H] instead of p. Default: no.

• saveSpin yes|no

  Whether to write spin matrix elements (for non-collinear calculations only). Default: no.

• saveR yes|no

  Whether to write R matrix elements. Note that the position R here is only the short-ranged part; longer-ranged contributions from the derivative of the Wannier rotations need to be added after Wannier interpolation. Default: no.

• saveRP yes|no

  Whether to write R*P matrix elements for calculation of angular momentum and electric quadrupole matrix elements in post-processing. Note that the position R here is only the short-ranged part; longer-ranged contributions from derivative of Wannier rotations need to be added after Wannier interpolation. The output drops a factor of (-i) to make it real when possible, i.e. it actually corresponds to R*[R,H] instead of R*P. Default: no.

• saveZ <Vfilename> <Emag>

  If specified, output matrix elements of z for perturbative electric field in post processing. <Vfilename> is Vscloc output from a calculation with an applied electric field, and it should be in the dump-name format contain $VAR (as in command fix-electron-potential). <Emag> is the magnitude of the difference in electric field (in Eh/a0) between that calculation and the present case. This combination is used to compute the matrix element accounting for static local field effects due to the response of the system to the electric field. Alternately, specify <Vfilename>=Ramp and <Emag>=0 to use a ramp potential (no local field). Default: no.

• slabWeight <z0> <zH> <zSigma>

  If specified, output the Wannier matrix elements of a slab weight function centered at z0 (lattice coordinates) with half-width zH (lattice coordinates) and Gaussian/erfc smoothness zSigma in bohrs. (Default: none)

• loadRotations yes|no

  Whether to load rotations (.mlwU) from a previous Wannier run. Default: no.

• eigsOverride <filename>

  Optionally read an alternate eigenvalues file to over-ride those from the total energy calculation. Useful for generating Wannier Hamiltonians using eigenvalues from another DFT or a many-body perturbation theory code.

• numericalOrbitals <filename>

  Load numerical orbitals from <filename> with basis described in <filename>.header that can then be used as trial orbitals. The reciprocal space wavefunction output of wannier is precisely in this format, so that supercell Wannier calculations can be initialized from previously calculated bulk / unit cell Wannier functions.

• numericalOrbitalsOffset <x0> <x1> <x2>

  Origin of the numerical orbitals in lattice coordinates of the input. The default [ .5 .5 .5 ] (cell center) is appropriate for output from wannier.

• phononSupercell <N0> <N1> <N2>

  If specified, wannier will read in output (phononHsub and phononBasis) of the phonon code with this supercell and output Wannierized electron-phonon matrix elements (mlwfHePh). This file will contain matrices for pairs of cells in the order specified in the mlwfCellMapSqPh output file, with an outer loop over the nuclear displacement modes in phononBasis.

• rSmooth <rSmooth>

  Width in bohrs of the supercell boundary region over which matrix elements are smoothed. If phononSupercell is specified to process phonon quantities, the rSmooth specified here must exactly match the value specified in the calculation in command phonon.

• spinModeAll|Dn|Up

  If Up or Dn, only generate Wannier functions for that spin channel, allowing different input files for each channel (independent centers, windows etc.). Default: All, generate for all spin channels (only valid option for spintype != z-spin).

• polarno|yes

  Whether to include polar contribution subtractions in electron-phonon matrix elements. Requires files 'totalE.Zeff' containing Born effective charges and 'totalE.epsInf' containing optical dielectric tensor computed externally. Default: false.

Properties:

Requires:     coulomb-interaction     spintype

Forbids:     (None)

Allow multiple:    no

Default:     (None)

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