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Q2R

Description

Use the plugin to support inputs of Quantum Espresso q2r.x executable.

Supported codes

  • tested from q2r.x v5.0 onwards.

Inputs

  • parameters, class :pyParameterData <aiida.orm.data.parameter.ParameterData> Input parameters of q2r.x, as a nested dictionary, mapping the input of QE. Example:

    {"INPUT":{"zasr":"simple"},
}

    Following keywords are already taken care of by AiiDA:

    'INPUT', 'fildyn': name of input dynamical matrices
'INPUT', 'flfrc': name of output force constants
  • parent_calculation. Use the parent PH calculation, to take the dynamical matrices and convert them in real space. Alternatively, use the parent_folder to point explicitely to the retrieved FolderData of the parent PH calculation.

Outputs

  • force_constants :pySinglefileData <aiida.orm.data.singlefile.SinglefileData> A file containing the force constants in real space.