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 document at https://atztogo.github.io/phono3py/
Phonon database: A collection of first principles phonon calculations is available as open data at https://phonondb.mtl.kyoto-u.ac.jp/ , where the raw data of phonopy & VASP results are downloaded.
- :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:`Quasi-harmonic approximation <phonopy_qha>`: Thermal expansion, heat capacity at constant pressure (Cp),
- :ref:`Mode Grüneisen parameters <phonopy_gruneisen>`
- :ref:`Non-analytical-term correction <nac_tag>`: LO-TO splitting (:ref:`Born effective charges and dielectric constant are required. <born_file>`)
- :ref:`Interfaces to calculators <calculator_interfaces>`: :ref:`VASP <tutorial>`, :ref:`VASP DFPT <vasp_dfpt_interface>`, :ref:`Abinit <abinit_interface>`, :ref:`Pwscf <pwscf_interface>`, :ref:`Siesta <siesta_interface>`, :ref:`Elk <elk_interface>`, :ref:`FHI-aims <FHI_aims_interface>`, :ref:`Wien2k <wien2k_interface>`
- :ref:`Python APIs <phonopy_module>`
.. toctree:: :maxdepth: 1 examples Tutorial <procedure> workflow install features input-files output-files setting-tags command-options qha Mode Grüneisen parameters <gruneisen> interfaces auxiliary-tools external-tools phonopy-module formulation citation reference changelog
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.
New BSD from version 1.3.
(LGPL from ver. 0.9.3 to version 1.2.1., GPL to version 0.9.2.)
- Author: Atsushi Togo