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 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 SinglefileData A file containing the force constants in real space.