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Welcome to phonopy

Phonopy is an open source package for phonon calculations at harmonic and quasi-harmonic levels.

Phono3py is another open source package for phonon-phonon interaction and lattice thermal conductivity calculations.

PhononDB: URL links of first principles phonon calculation data at nims.4197 are found at https://github.com/atztogo/phonondb/blob/main/mdr/phonondb/README.md. See {ref}phonopy_yaml_phonondb.

The following features of phonopy are highlighted:

{ref}Phonon band structure <band_structure_related_tags>, {ref}phonon DOS and partial-DOS <dos_related_tags>
{ref}Phonon thermal properties <thermal_properties_tag>: Free energy, heat capacity (Cv), and entropy
{ref}Phonon group velocity <group_velocity>
{ref}Thermal ellipsoids <thermal_displacement_matrices_tag> / {ref}Mean square displacements <thermal_displacements_tag>
{ref}Irreducible representations of normal modes <irreducible_representation_related_tags>
{ref}Dynamic structure factor for INS and IXS <dynamic_structure_factor>
{ref}Non-analytical-term correction <nac_tag>: LO-TO splitting ({ref}Born effective charges and dielectric constant are required. <born_file>)
{ref}Mode Grüneisen parameters <phonopy_gruneisen>
{ref}Quasi-harmonic approximation <phonopy_qha>: Thermal expansion, heat capacity at constant pressure (Cp)
{ref}Interfaces to calculators <calculator_interfaces>: {ref}VASP <vasp_interface>, {ref}VASP DFPT <vasp_dfpt_interface>, {ref}ABINIT <abinit_interface>, {ref}Quantu ESPRESSO <qe_interface>, {ref}SIESTA <siesta_interface>, {ref}Elk <elk_interface>, {ref}WIEN2k <wien2k_interface>, {ref}CRYSTAL <crystal_interface>, {ref}DFTB+ <dftbp_interface>, {ref}TURBOMOLE <turbomole_interface>, {ref}CP2K <cp2k_interface>, {ref}FHI-aims <FHI_aims_interface>, {ref}CASTEP <castep_interface>, {ref}Fleur <Fleur_interface>, {ref}ABACUS <abacus_interface>, {ref}LAMMPS <lammps_interface>, {ref}LAMMPS (external) <external_tools_phonolammps>
{ref}Phonopy API for Python <phonopy_module>

:hidden:
install
symmetry
workflow
examples
input-files
output-files
setting-tags
command-options
dynamic-structure-factor
Mode Grüneisen parameters <gruneisen>
qha
random-displacements
interfaces
auxiliary-tools
external-tools
phonopy-module
phonopy-yaml
phonopy-load
mlp-sscha
formulation
citation
reference
changelog

(mailinglist)=

Mailing list

For questions, bug reports, and comments, please visit https://lists.sourceforge.net/lists/listinfo/phonopy-users to subscribe the phonopy mailing list and send them to phonopy-users@lists.sourceforge.net. Message body including attached files has to be smaller than 300 KB.

License

New BSD from version 1.3.

(LGPL from ver. 0.9.3 to version 1.2.1., GPL to version 0.9.2.)

Contributors

Atsushi Togo, National Institute for Materials Science

Acknowledgements

Phonopy development is supported by:

National Institute for Materials Science

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