mirror of https://github.com/phonopy/phonopy.git
25 lines
1012 B
Plaintext
25 lines
1012 B
Plaintext
This is an example of the Siesta interface.
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To create supercells with displacements:
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% phonopy --siesta -c Si.fdf -d --dim="3 3 3"
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A perfect 3x3x3 supercell (supercell.fdf) and one 3x3x3 supercells
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(supercell-xxx.in) of the conventional unit cell written in Si.fdf are
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created. In addition, disp.yaml file is created. After force
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calculation with the crystal structure in supercell-001.fdf, it is
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needed to create FORCE_SETS file by
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% phonopy --siesta -f disp-001/Si.FA
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Here the .FA file contains the forces on atoms calculated by Siesta. The
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disp.yaml file has to be put in the current directory. Now you can run
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phonon calculation, e.g.,
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% phonopy --siesta -c Si.fdf -p --dim="3 3 3" --band="1/2 1/2 1/2 0.0 0.0 0.0 0.0 1/2 1/2 1.0 1.0 1.0"
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You can run the run_example.sh bash script to perform all the above commands
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and run the Siesta calculation (need to have Siesta installed).
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Be aware that this calculation is not converged and serves only to show the workflow
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of a siesta-phonopy calculation.
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