Use the plugin to support inputs of Quantum Espresso matdyn.x executable.
- tested from matdyn.x v5.0 onwards.
ParameterDataInput parameters of pw.x, as a nested dictionary, mapping the input of QE. Example:
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', 'flfrq': file with frequencies in output 'INPUT', 'flvec': file with eigenvecors 'INPUT', 'fldos': file with dos 'INPUT', 'q_in_cryst_coord': for qpoints 'INPUT', 'flfrc': input force constants
parent_calculation, pass the parent q2r calculation of its FolderData as the parent_folder to pass the input force constants.
KpointsDataPoints on which to compute the interpolated frequencies. Must contain a list of kpoints.
There are several output nodes that can be created by the plugin, according to the calculation details.
All output nodes can be accessed with the
Errors of the parsing are reported in the log of the calculation (accessible
verdi calculation logshow command).
Moreover, they are stored in the ParameterData under the key
warnings, and are