NEW: Phonon Workflow
Creating a new workflow for phonons (finite difference method for periodic structures). We will use the python package
phonopy at the backend to generate the displacements and to do the post-processing. The workflow should support the following basic functionalities:
- Generate Displacements
- Calculate phonon DOS and Band bandstructure
As usual, we will make use of the standard workflow:
- Structure Builder: Import/Generate structure (nothing new here)
- Control Generator: Define numerical settings. We will need a new 'phonon' section in there allowing to select supercell size, displacement, symmetry threshold, and post-processing settings.
- Download page: Download
input_files.tarand communicate the results of the
phonopypre-processing, i.e., detected space group, chosen k-grid for the supercell, number of needed displacements, and a short explanation what to do with the several input files.
- Output analyzer page: Visualize DOS and Band structure, Show calculated free energy, give a warning if negative frequencies appear, visualize phonon animations.
The post-processing can become computationally expensive. We have to limit the requested resources, which we have to figure out by testing once the prototype workflow is implemented.