mirror of https://github.com/phonopy/phonopy.git
16 lines
502 B
Python
16 lines
502 B
Python
"""Example to obtain PhonopyYaml instance."""
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import phonopy
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from phonopy.interface.phonopy_yaml import PhonopyYaml
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phonon = phonopy.load(
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supercell_matrix=[[2, 0, 0], [0, 2, 0], [0, 0, 2]],
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primitive_matrix=[[0, 0.5, 0.5], [0.5, 0, 0.5], [0.5, 0.5, 0]],
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unitcell_filename="POSCAR-unitcell",
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force_sets_filename="FORCE_SETS",
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born_filename="BORN",
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)
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phpy_yaml = PhonopyYaml(calculator="vasp", settings={"force_constants": True})
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phpy_yaml.set_phonon_info(phonon)
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print(phpy_yaml)
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