mirror of https://github.com/phonopy/phonopy.git
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936 B
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24 lines
936 B
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.. _FHI_aims_interface:
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FHI-aims & phonopy calculations
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===============================
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The script ``phonopy-FHI-aims`` allows to conveniently employ the
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infrastructure provided by phonopy in order to calculate phonons with
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FHI-aims. For compatibility reasons, most parameters are set via the
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``phonon`` tag in ``control.in`` as documented for the FHI-aims
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internal implementation in the FHI-aims manual. But several
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additional parameters are also handled via command line options as
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listed by ``-h``.
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Some examples can be found under ``FHI-aims`` in the ``example``
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directory of the phonopy tarball. A subset of them can now also be
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found among the FHI-aims "testcases" (only available from the
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developers' repositories at the moment). They have been slightly
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modified to also serve as a step-by-step guide.
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For questions, please make use of the official FHI-aims forums accessible
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from here:
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https://aimsclub.fhi-berlin.mpg.de
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