Wannier90 files

_fix_win!(params)

Sanity check and add missing input parameters from a win file.

See also read_win.

read_win(filename; fix_inputs=true)

Read the input file of Wannier90.

Arguments

• filename::AbstractString: The name of the input file.

Keyword Arguments

• fix_inputs: sanity check and fix the input parameters, e.g., set num_bands = num_wann if num_bands is not specified, convert atoms_cart always to atoms_frac, etc. See also _fix_win!.

write_win(filename::AbstractString; kwargs...)

Write input parameters into a Wannier90 win file.

The input parameters are keyword arguments, with key names same as that of Wannier90. The only exception is atoms_frac, which contains both atom labels and fractional coordinates; however, here it is split into two keywords: atom_labels which is a vector of element names, and atoms_frac which is a matrix.

Examples

using WannierIO

write_win(
    "silicon.win";
    num_wann=4,
    num_bands=4,
    # unit_cell_cart is a matrix, its columns are the lattice vectors in angstrom
    unit_cell_cart=[
        0.0      2.71527  2.71527
        2.71527  0.0      2.71527
        2.71527  2.71527  0.0
    ],
    # both [:Si, :Si] and ["Si", "Si"] are allowed
    atom_labels = ["Si", "Si"],
    # atoms_frac is a matrix, its columns are the fractional coordinates
    atoms_frac=[
        0.0  0.25
        0.0  0.25
        0.0  0.25
    ],
    # each element in projections will be written as a line in the win file
    projections=[
        "random",
    ]
    kpoint_path=[
        [:G => [0.0, 0.0, 0.0], :X => [0.5, 0.0, 0.5]],
        [:X => [0.5, 0.0, 0.5], :U => [0.625, 0.25, 0.625]],
    ],
    mp_grid=[2, 2, 2],
    # kpoints is a matrix, its columns are the fractional coordinates
    kpoints=[
        0.0  0.0  0.0  0.0  0.5  0.5  0.5  0.5
        0.0  0.0  0.5  0.5  0.0  0.0  0.5  0.5
        0.0  0.5  0.0  0.5  0.0  0.5  0.0  0.5
    ],
    # additional parameters can be passed as keyword arguments, e.g.,
    num_iter=500,
)

read_wout(filename::AbstractString)

Parse wout file.

Return

• lattice: in Å, each column is a lattice vector
• atom_labels: atomic symbols
• atom_positions: in fractional coordinates, each column is a coordinate vector
• centers: WF centers in Å, each column is a WF center vector
• spreads: WF spreads in Å^2

_read_amn_bin(filename::AbstractString)

Read Fortran binary (unformatted) amn file.

Using Fortran stream IO.

_read_amn_fmt(filename::AbstractString)

Read Fortran formatted amn file.

Write A as Fortran unformatted file.

Write A in plain text format.

read_amn(filename::AbstractString)

Read the amn file.

Return

• A: a n_bands * n_wann * n_kpts array.

write_amn(filename, A::Array{Complex,3}, header; binary=false)

Write amn file.

Arguments

• filename: output filename
• A: a n_bands * n_wann * n_kpts array
• header: 1st line of the file

Keyword arguments

• binary: write as Fortran unformatted file

write_amn(filename, A::Array{Complex,3})

Write amn file.

Default header is "Created by WannierIO.jl CURRENT_DATE".

Arguments

• filename: output filename
• A: a n_bands * n_wann * n_kpts array

Keyword arguments

• binary: write as Fortran unformatted file

Read Fortran binary mmn file.

Read plain text mmn file.

Write binary mmn file.

Write plain text mmn file.

read_mmn(filename::AbstractString)

Read mmn file.

Returns a n_bands * n_bands * n_bvecs * n_kpts array.

write_mmn(filename, M::Array{ComplexF64,4}, kpb_k, kpb_b, header; binary=false)

Write mmn file.

Arguments

• filename: output file name
• M: n_bands * n_bands * n_bvecs * n_kpts array
• kpb_k: n_bvecs * n_kpts array
• kpb_b: 3 * n_bvecs * n_kpts array
• header: header string

Keyword arguments

• binary: if true write in Fortran binary format

write_mmn(filename, M::Array{ComplexF64,4}, kpb_k, kpb_b; binary=false)

Write mmn file.

Default header is "Created by WannierIO.jl CURRENT_DATE".

Arguments

• filename: output file name
• M: n_bands * n_bands * n_bvecs * n_kpts array
• kpb_k: n_bvecs * n_kpts array
• kpb_b: 3 * n_bvecs * n_kpts array

Keyword arguments

• binary: if true write in Fortran binary format

Read binary eig file.

Read plain text eig file.

Reshape a vector of eigenvalues into a matrix of eigenvalues.

Write binary eig file.

Write plain text eig file.

read_eig(filename::AbstractString)

Read the eig file.

Return

• E: a n_bands * n_kpts array

write_eig(filename::AbstractString, E::AbstractArray; binary=false)

Write eig file.

Arguments

• E: n_bands * n_kpts

Keyword arguments

• binary: if true write in Fortran binary format

read_spn(filename::AbstractString)

Read the spn file.

Return a n_bands * n_bands * n_kpts * 3 array.

write_spn(filename::String, S::Array{Complex,4}, header::String)

Write the spn file.

write_spn(filename::String, S::Array{Complex,4})

Write the spn file.

The header is "Created by WannierIO.jl CURRENT_DATE".

Read binary unk file.

Read plain text unk file.

Write binary unk file.

Write plain text unk file.

read_unk(filename::AbstractString)

Read UNK file for the periodic part of Bloch wavefunctions.

Return

• ik: k-point index
• Ψ: periodic part of Bloch wavefunctions in real space

write_unk(filename::AbstractString, ik::Integer, Ψ::Array{Complex,4}; binary=false)

Write UNK file for the periodic part of Bloch wavefunctions.

Arguments

• ik: at which kpoint? start from 1
• Ψ: Bloch wavefunctions, size(Ψ) = (n_gx, n_gy, n_gz, n_bands)

Keyword arguments

• binary: write as Fortran unformatted file

read_nnkp(filename::AbstractString)

Read the nnkp file.

Return

• recip_lattice: each column is a reciprocal lattice vector
• kpoints: 3 * n_kpts, in fractional coordinates
• kpb_k: n_bvecs * n_kpts, index of kpoints
• kpb_b: 3 * n_bvecs * n_kpts, fractional w.r.t recip_lattice

write_nnkp(filename::AbstractString, bvectors::BVectors, n_wann::Integer)

Write a nnkp file that can be used by DFT codes, e.g., QE pw2wannier90.

Arguments

• recip_lattice: each column is a reciprocal lattice vector
• kpoints: 3 * n_kpts, in fractional coordinates
• kpb_k: n_bvecs * n_kpts, index of kpoints
• kpb_b: 3 * n_bvecs * n_kpts, fractional w.r.t recip_lattice
• n_wann: if given, write a auto_projections block
• exclude_bands: if given, write the specified band indexes in the exclude_bands block

Struct for storing matrices in seedname.chk file.

Read unformatted seedname.chk file.

Read formatted seedname.chk file.

Write unformatted chk file.

Write formatted chk file.

get_A(chk::Chk)

Extract U matrices from Chk.

get_Udis(chk::Chk)

Extract A matrices for disentanglement from Chk.

read_chk(filename::AbstractString)

Read formatted or binary chk file.

write_chk(filename, chk::Chk)

Write formatted or binary chk file.

Keyword arguments

• binary: write as Fortran unformatted file

read_w90_tbdat(filename::AbstractString)

Read seedname_tb.dat.

Return

• lattice: each column is a lattice vector
• R: $\bm{R}$ vectors on which operators are defined
• N: degeneracies of $\bm{R}$ vectors
• H: Hamiltonian $\bm{H}(\bm{R})$
• r: position operator

read_w90_wsvec(filename::AbstractString)

Read seedname_wsvec.dat.

write_HH_R(filename, H, R; N=nothing, header=nothing)

Write the real space Hamiltonian to a seedname_HH_R.dat file.

Arguments

• filename: usually seedname_HH_R.dat
• H: a n_wann * n_wann * n_rvecs array of Hamiltonian
• R: a n_rvecs * 3 array of integers

Keyword arguments

• N: a n_rvecs vector of integers, the degeneracy of each R vector
• header: a string, the header of the file

read_w90_band(seedname::AbstractString)

Read SEEDNAME_band.dat, SEEDNAME_band.kpt, SEEDNAME_band.labelinfo.dat.

Return

• kpoints: 3 * n_kpts, fractional coordinates
• E: n_bands * n_kpts, band energies
• x: n_kpts, x axis value, in cartesian length
• symm_idx: index of high-symmetry points in seedname_band.dat
• symm_label: name of high-symmetry points

read_w90_band_dat(filename::AbstractString)

Read seedname_band.dat file.

Return

• x: n_kpts, x axis value, in cartesian length
• E: n_bands * n_kpts, band energies

read_w90_band_kpt(filename::AbstractString)

Read seedname_band.kpt file.

Return

• kpoints: 3 * n_kpts, fractional coordinates
• weights: n_kpts, weights of kpoints

read_w90_band_labelinfo(filename::AbstractString)

Read seedname_band.labelinfo file.

Return

• symm_idx: index of high-symmetry points in seedname_band.dat
• symm_label: name of high-symmetry points

write_w90_band(seedname, kpoints, E, x, symm_idx, symm_label)

Write SEEDNAME_band.dat, SEEDNAME_band.kpt, SEEDNAME_band.labelinfo.dat.

Arguments

• seedname: seedname of SEEDNAME_band.dat, SEEDNAME_band.kpt, SEEDNAME_band.labelinfo.dat
• kpoints: 3 * n_kpts, fractional coordinates
• E: n_bands * n_kpts, band energies
• x: n_kpts, x axis value, in cartesian length
• symm_idx: index of high-symmetry points in seedname_band.dat
• symm_label: name of high-symmetry points

write_w90_band_dat(filename, x, E)

Write seedname_band.dat file.

Arguments

• filename: filename of seedname_band.dat
• x: n_kpts, x axis value, in cartesian length
• E: n_bands * n_kpts, band energies

write_w90_band_kpt(filename, kpoints, weights=nothing)

Write seedname_band.kpt file.

Arguments

• filename: filename of seedname_band.kpt
• kpoints: 3 * n_kpts, fractional coordinates
• weights: n_kpts, optional, weights of kpoints

write_w90_band_labelinfo(filename, symm_idx, symm_label, x, kpoints)

Write seedname_band.labelinfo file.

Arguments

• filename: filename of seedname_band.labelinfo
• symm_idx: index of high-symmetry points in seedname_band.dat
• symm_label: name of high-symmetry points
• x: n_kpts, x axis value, in cartesian length
• kpoints: 3 * n_kpts, fractional coordinates