Q2R¶

Note

The Q2R plugin referenced below is available in the EPFL version.

Description¶

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

tested from q2r.x v5.0 onwards. Back compatibility is not guaranteed (although versions 4.3x might work most of the times).

parameters, class ParameterData Input parameters of q2r.x, as a nested dictionary, mapping the input of QE. Example:
```
{"INPUT":{"zasr":"simple"},
}
```
See the QE documentation for the full list of variables and their meaning. Note: some keywords don’t have to be specified or Calculation will enter the SUBMISSIONFAILED state, and are already taken care of by AiiDA (are related with the structure or with path to files):
```
'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.

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