Quasiharmonic: implement a phonon method as an input to the quasiharmonic

PhasesResearchLab / prlworkflows

High-throughput workflows and scripts for the Phases Research Lab with atomate

MIT License

4 stars 3 forks source link

Closed bocklund closed 6 years ago

bocklund commented 6 years ago

Suggested to see

Yi Wang's method in YPHON(individual displacements)
phonopy (using the same method as Yi Wang, can do individual displacements and DFPT)
pymatgen.phonons (only implements the integration of the phonon dos, as far as I am aware, cannot read files, construct force constants and get a dos)

bocklund commented 6 years ago

Got an example to work for phonopy using their CLI. Current master branch has an implementation to do a single volume displacements.

bocklund commented 6 years ago

This is done now using finite displacements that are automatically generated from static calculations.