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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. See the documentation at http://phonopy.github.io/phono3py/

Phonon database: A collection of first principles phonon calculations is available as open data at http://phonondb.mtl.kyoto-u.ac.jp/ , where the raw data of phonopy & VASP results are downloaded.

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}LAMMPS (external) <external_tools_phonolammps>
  • {ref}Phonopy API for Python <phonopy_module>

A presentation in pdf for introduction to phonopy is downloaded here.

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Documentation

:maxdepth: 1
install
symmetry
workflow
examples
input-files
output-files
setting-tags
command-options
dynamic-structure-factor
Mode Grüneisen parameters <gruneisen>
qha
interfaces
auxiliary-tools
external-tools
phonopy-module
phonopy-load
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.)

Contact

Indices and tables

  • {ref}genindex
  • {ref}modindex
  • {ref}search