phono3py/doc/index.md

Welcome to phono3py

This software calculates phonon-phonon interaction and related properties using the supercell approach. For example, the following physical values are obtained:

• {ref}Lattice thermal conductivity by relaxation time approximation and direct-solution of phonon Boltzmann equation and the Wigner transport equation <LTC_options>
• {ref}Cummulative lattice thermal conductivity and related properties <auxiliary_tools_kaccum>
• {ref}self_energy_options (Phonon lifetime/linewidth)
• {ref}jdos_option
• {ref}spectral_function_option
• Built-in interfaces for {ref}VASP <vasp_interface>, {ref}QE (pw) <qe_interface>, {ref}CRYSTAL <crystal_interface>, {ref}TURBOMOLE <turbomole_interface>, and Abinit (see {ref}calculator_interfaces).
• API is prepared to operate phono3py from Python (example).

Papers that may introduce phono3py:

• Theoretical background is summarized in this paper: PRB.91.094306 (arxiv 1501.00691).
• Introduction to phono3py application: JPSJ.92.012001 (open access), and phono3py inputs for 103 compounds found in Fig.17 https://github.com/atztogo/phonondb/blob/main/mdr/phono3py_103compounds_fd/README.md
• Implementation of phono3py: JPCM.35.353001 (open access)

:hidden:
install
workflow
examples
Interfaces to calculators (VASP, QE, CRYSTAL, Abinit, TURBOMOLE) <interfaces>
command-options
input-output-files
hdf5_howto
auxiliary-tools
direct-solution
wigner-solution
workload-distribution
random-displacements
pypolymlp
cutoff-pair
external-tools
phono3py-api
phono3py-load
tips
citation
reference
changelog

Mailing list

For questions, bug reports, and comments, please visit following mailing list:

https://lists.sourceforge.net/lists/listinfo/phonopy-users

Message body including attached files has to be smaller than 300 KB.

License

BSD-3-Clause (New BSD)

Contributors

• Atsushi Togo, National Institute for Materials Science

Acknowledgements

Phono3py development is supported by:

• National Institute for Materials Science