Matdyn¶
Description¶
Use the plugin to support inputs of Quantum Espresso matdyn.x executable.
Supported codes¶
- tested from matdyn.x v5.0 onwards.
Inputs¶
parameters, class
ParameterData
Input parameters of pw.x, as a nested dictionary, mapping the input of QE. Example:{"INPUT":{"ars":"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', '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.
kpoints, class
KpointsData
Points on which to compute the interpolated frequencies. Must contain a list of kpoints.
Outputs¶
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 calculation.out
method.
- output_parameters
ParameterData
Contains warnings.calculation.out.output_parameters
can also be accessed by thecalculation.res
shortcut. - output_phonon_bands
BandsData
Phonon frequencies as a function of qpoints.
Errors¶
Errors of the parsing are reported in the log of the calculation (accessible
with the verdi calculation logshow
command).
Moreover, they are stored in the ParameterData under the key warnings
, and are
accessible with Calculation.res.warnings
.