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 Dict 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 SinglefileData A file containing the force constants in real space.