Symfc

Symfc#

Symfc is a Python-based force-constants solver that uses the supercell approach. By employing an efficient projector-based algorithm that leverages crystal and force-constant symmetries, it significantly reduces computational and memory requirements. The code accepts displacement–force datasets as input and outputs supercell force constants. Symfc supports the calculation of second-, third-, and fourth-order force constants.

Usage#

Detailed documentation will be provided soon. In the meantime, please refer to api_symfc.py for more information. Additionally, an example implementation can be found in the phonopy code, particularly in the SymfcFCSolver._initialize method.

License#

BSD-3-Clause.

Citation of symfc#

“Projector-based efficient estimation of force constants”, A. Seko and A. Togo, Phys. Rev. B, 110, 214302 (2024) [doi] [arxiv].

@article{PhysRevB.110.214302,
  title = {Projector-based efficient estimation of force constants},
  author = {Seko, Atsuto and Togo, Atsushi},
  journal = {Phys. Rev. B},
  volume = {110},
  issue = {21},
  pages = {214302},
  numpages = {18},
  year = {2024},
  month = {Dec},
}

Contributors#

Contents