The workflow of lattice dynamics (using HiPhive for Force Constants fitting) and all post-analysis to get thermal properties (thermal expansion coefficient, lattice thermal conductivity, vibrational free energy, etc)
The frame of this workflow is pretty well-established and can be used for production runs compatible with an older version of MP package toolkits (pymatgen, spglib, fireworks, custodian)
TODO (if any)
Update to the latest MP environment (compatible with pmg etc)
Enable automatic post-analysis if ShengBTE fails to compute the thermal conductivity
Enable automatic NAC+LRC correction for ionic crystals
Summary
The workflow of lattice dynamics (using HiPhive for Force Constants fitting) and all post-analysis to get thermal properties (thermal expansion coefficient, lattice thermal conductivity, vibrational free energy, etc) The frame of this workflow is pretty well-established and can be used for production runs compatible with an older version of MP package toolkits (pymatgen, spglib, fireworks, custodian)
TODO (if any)