mirror of https://github.com/phonopy/phonopy.git
22 lines
863 B
Plaintext
22 lines
863 B
Plaintext
This is an example of Abinit interface.
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To create supercells with displacements:
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% phonopy --abinit -c NaCl.in -d --dim="2 2 2" --amplitude=0.05
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A perfect 2x2x2 supercell (supercell.in) and two 2x2x2 supercells
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(supercell-xxx.in) of the conventional unit cell written in NaCl.in
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are created. In addition, disp.yaml file is created. The 'amplitude'
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option is optionally specified for atomic displacement distance in
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Bohr. After force calculations with the crystal structures in
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supercell-xxx.in, it is needed to create FORCE_SETS file by
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% phonopy --abinit -f supercell-001.out supercell-002.out
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Here .out files are supposed to contain the forces on atoms calculated
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by Abinit and filenames can be chosen freely. The disp.yaml file has
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to be put in the current directory. Now you can run phonon
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calculation, e.g.,
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% phonopy --abinit -c NaCl.in -p band.conf
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