Welcome to phono3py

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

  • Lattice thermal conductivity (RTA and direct solution of LBTE)

  • Phonon lifetime/linewidth

  • Imaginary part of self energy

  • Joint density of states (JDOS) and weighted-JDOS

Some papers that may introduce phono3py well:

The source code is found at https://github.com/phonopy/phono3py (BSD-3-Clause). The code is written in Python extended with C and written as:

  • Works at least on Linux systems and MacOS easily.

  • Each calculation is distributed over CPU-cores by OpenMP.

  • Phonon lifetime (or ph-ph collision) calculations of respective phonon modes can be executed as independent calculations.

  • Thermal conductivity calculations are highly efficiently distributed over nodes (see Workload distribution).

  • User interfaces for VASP, QE (pw), CRYSTAL, TURBOMOLE, and Abinit are built in (see Interfaces to calculators).

  • API is prepared to operate from Python script (example)

Some tools to analyze the calculated results are prepared (see Auxiliary tools).

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Mailing list

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BSD-3-Clause (New BSD)