mirror of https://github.com/phonopy/phonopy.git
103 lines
3.2 KiB
Markdown
103 lines
3.2 KiB
Markdown
# Welcome to phonopy
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**Phonopy** is an open source package for phonon calculations at harmonic and
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quasi-harmonic levels.
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[Phono3py](http://phonopy.github.io/phono3py/) is another open source package
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for phonon-phonon interaction and lattice thermal conductivity calculations.
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**PhononDB**: URL links of first principles phonon calculation data at
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[nims.4197](https://doi.org/10.48505/nims.4197) are found at
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<https://github.com/atztogo/phonondb/blob/main/mdr/phonondb/README.md>.
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See {ref}`phonopy_yaml_phonondb`.
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The following features of phonopy are highlighted:
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- {ref}`Phonon band structure <band_structure_related_tags>`,
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{ref}`phonon DOS and partial-DOS <dos_related_tags>`
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- {ref}`Phonon thermal properties <thermal_properties_tag>`: Free energy, heat
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capacity (Cv), and entropy
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- {ref}`Phonon group velocity <group_velocity>`
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- {ref}`Thermal ellipsoids <thermal_displacement_matrices_tag>` /
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{ref}`Mean square displacements <thermal_displacements_tag>`
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- {ref}`Irreducible representations of normal modes <irreducible_representation_related_tags>`
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- {ref}`Dynamic structure factor for INS and IXS <dynamic_structure_factor>`
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- {ref}`Non-analytical-term correction <nac_tag>`: LO-TO splitting
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({ref}`Born effective charges and dielectric constant are required. <born_file>`)
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- {ref}`Mode Grüneisen parameters <phonopy_gruneisen>`
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- {ref}`Quasi-harmonic approximation <phonopy_qha>`: Thermal expansion, heat
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capacity at constant pressure (Cp)
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- {ref}`Interfaces to calculators <calculator_interfaces>`: {ref}`VASP
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<vasp_interface>`, {ref}`VASP DFPT <vasp_dfpt_interface>`, {ref}`ABINIT
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<abinit_interface>`, {ref}`Quantu ESPRESSO <qe_interface>`, {ref}`SIESTA
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<siesta_interface>`, {ref}`Elk <elk_interface>`, {ref}`WIEN2k
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<wien2k_interface>`, {ref}`CRYSTAL <crystal_interface>`, {ref}`DFTB+
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<dftbp_interface>`, {ref}`TURBOMOLE <turbomole_interface>`, {ref}`CP2K
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<cp2k_interface>`, {ref}`FHI-aims <FHI_aims_interface>`, {ref}`CASTEP
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<castep_interface>`, {ref}`Fleur <Fleur_interface>`, {ref}`ABACUS
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<abacus_interface>`, {ref}`LAMMPS <lammps_interface>`, {ref}`LAMMPS (external)
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<external_tools_phonolammps>`
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- {ref}`Phonopy API for Python <phonopy_module>`
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```{toctree}
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:hidden:
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install
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symmetry
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workflow
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examples
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input-files
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output-files
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setting-tags
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command-options
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dynamic-structure-factor
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Mode Grüneisen parameters <gruneisen>
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qha
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random-displacements
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interfaces
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auxiliary-tools
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external-tools
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phonopy-module
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phonopy-yaml
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phonopy-load
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mlp-sscha
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formulation
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citation
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reference
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changelog
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```
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<!-- Latex master doc is documentation.md. But documentation.md is not included
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for html. Uncomment below when generating latex documentation. -->
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<!-- ```{toctree}
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:hidden:
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documentation
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```
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-->
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(mailinglist)=
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## Mailing list
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For questions, bug reports, and comments, please visit
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<https://lists.sourceforge.net/lists/listinfo/phonopy-users> to subscribe the
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phonopy mailing list and send them to <phonopy-users@lists.sourceforge.net>.
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Message body including attached files has to be smaller than 300 KB.
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## License
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New BSD from version 1.3.
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(LGPL from ver. 0.9.3 to version 1.2.1., GPL to version 0.9.2.)
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## Contributors
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- Atsushi Togo, National Institute for Materials Science
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## Acknowledgements
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Phonopy development is supported by:
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- National Institute for Materials Science
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