Pw2Wannier90

Description

Use the plugin to support inputs of Quantum Espresso pw2wannier90.x executable. Computes the \(M_{mn}\), \(A_{mn}\) and similar matrices needed in input by the Wannier90 code.

See the Wannier90 documentation to know which quantities are computed and their meaning

Supported codes

  • tested from pw2wannier90.x v.5.1.2 onwards

Inputs

  • parent_calculation, A PW calculation. It is also recommended that a bands calculation be used as the parent for the best viewing results, though this is not mandatory.
  • parameters, class ParameterData Input parameters of projwfc.x, as a nested dictionary, mapping the input of QE. See the QE documentation for the full list of variables and their meaning.
  • nnkp_file, class SinglefileData A SinglefileData containing the .nnkp file, typically generated by Wannier90 during the preprocess phase (e.g., using the -pp flag to the wannier90.x executable.
  • settings, class ParameterData (optional) An optional dictionary that activates non-default operations. See discussion below for possible options.

Outputs

As no parser is implemented yet, no specific outputs except for the standard AiiDA ones (like the RemoteData output) are created. If you want to retrieve some files (like the .mmn or .amn files) you can decide add a key-value pair to the optional settings input ParameterData node, with key ADDITIONAL_RETRIEVE_LIST and where the value is a list of filenames to retrieve. They will, as usual, be saved in an output FolderData node.

Errors

Errors of the parsing are reported in the log of the calculation (accessible with the verdi calculation logshow command). No parsing is performed at the moment.