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Quantum ESPRESSO files

Contents

Index

Read

WannierIO.guess_kpath — Method
guess_kpath(kpoints::AbstractMatrix{T}) where {T<:Real}

Guess high symmetry points from kpoint coordinates.

If there is angle between two consecutive kpoints, then it is labeled as a high-symmetry point.

Arguments

  • kpoints: (3, n_kpts), cartesian coordinates
source
WannierIO.read_qe_band — Method
read_qe_band(filename::AbstractString)

read QE bands.x output data file.

The data file has format

 &plot nbnd=  20, nks=   380 /
           -0.500000  0.500000  0.500000
   -3.320   -0.666    5.173    5.173    7.994    9.725    9.725   14.147   16.993   16.993
   17.841   17.841   17.902   19.666   25.961   26.563   28.186   28.186   28.368   28.368
           -0.495000  0.495000  0.495000
   -3.322   -0.664    5.173    5.173    7.994    9.725    9.725   14.148   16.980   16.980
...
source
WannierIO.read_qe_xml — Method
read_qe_xml(filename)

Read atomic structure and band structure from QE's XML output.

Return

  • lattice: 3 * 3, Å, each column is a lattice vector
  • atom_positions: 3 * n_atoms, fractional, each column is a position
  • atom_labels: n_atoms, each element is the label of the corresponding atom
  • recip_lattice: 3 * 3, Å⁻¹, each column is a reciprocal lattice vector
  • kpoints: 3 * n_kpts, fractional, each column is a kpoint
  • E: n_bands * n_kpts, eV. For spin-polarized but without SOC calculations, return two arries of E_up and E_dn for the two spin channels.
  • fermi_energy: eV
source