mirror of https://github.com/phonopy/phonopy.git
102 lines
3.0 KiB
ReStructuredText
102 lines
3.0 KiB
ReStructuredText
.. phonopy documentation master file, created by
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sphinx-quickstart on Mon Apr 13 15:11:21 2009.
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You can adapt this file completely to your liking, but it should at least
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contain the root `toctree` directive.
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=======================================================
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Welcome
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=======================================================
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**Phonopy** is an open source package of phonon calculations based on the
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supercell approach.
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- Phonon dispersion relation (band structure)
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- Phonon DOS and partial-DOS
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- Phonon thermal properties, free energy, heat capacity, and entropy
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- Phonon group velocity
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- Thermal expansion and heat capacity at constant pressure within
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quasi-harmonic approximation (:ref:`phonopy-qha <phonopy_qha>`)
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- Mode Grüneisen parameters (:ref:`gruneisen <phonopy_gruneisen>`)
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- Non-analytical-term correction, LO-TO splitting (Born effective
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charges and dielectric constant are required.)
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- Animation of normal modes for crystal viewers
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- Characters of irreducible representations of normal modes
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- Crystal symmetry tools
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- :ref:`Python module <phonopy_module>` (Phonopy can be used in python script.)
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- Graphical plots
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.. |i0| image:: band.png
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:width: 20%
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.. |i1| image:: pdos.png
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:width: 20%
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.. |i2| image:: thermalprop.png
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:width: 20%
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.. |i3| image:: QHA.png
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:width: 20%
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|i0| |i1|
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|i2| |i3|
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Interfaces for calculators
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===========================
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- :ref:`VASP interface <tutorial>` (:ref:`finite displacement method <reference_plk>`)
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- :ref:`Wien2k interface <wien2k_interface>` (:ref:`finite displacement method <reference_plk>`)
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- :ref:`VASP DFPT interface <vasp_dfpt_interface>` (force constants)
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- :ref:`FHI-aims interface <FHI_aims_interface>` (:ref:`finite displacement method <reference_plk>`)
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For the other calculators, input files under certain formats
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(:ref:`force sets <file_forces>` or :ref:`force constants
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<file_force_constants>`) are required. But the interfaces for popular
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calculators may be implemented if requested.
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Documentation
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=============
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.. toctree::
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:maxdepth: 2
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contents
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- `Manual in PDF <https://sourceforge.net/projects/phonopy/files/phonopy%20documentation/phonopy-manual.pdf/download>`_
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- `Presentation: Introduction to phonopy <https://sourceforge.net/projects/phonopy/files/phonopy%20documentation/phonopy-workshop.pdf/download>`_
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- `Presentation: Introduction to phonons <http://sourceforge.net/projects/phonopy/files/phonopy%20documentation/introduction-phonon-calc.pdf/download>`_
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.. _mailinglist:
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Mailing list
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============
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For questions, bug reports, and comments, please visit following
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mailing list:
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https://lists.sourceforge.net/lists/listinfo/phonopy-users
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License
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=======
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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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Contact
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=======
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* Author: `Atsushi Togo <http://atztogo.users.sourceforge.net/>`_
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|sflogo|
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.. |sflogo| image:: http://sflogo.sourceforge.net/sflogo.php?group_id=161614&type=1
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:target: http://sourceforge.net
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