mirror of https://github.com/phonopy/phonopy.git
27 lines
1.0 KiB
Plaintext
27 lines
1.0 KiB
Plaintext
Si phonon dispersions
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CRYSTAL output file is crystal.o. This is the default file name
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for the CRYSTAL interface, so, the -c crystal.o parameter is not needed
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1) Create displaced supercells:
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phonopy --crystal --dim="4 4 4" -d
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Complete CRYSTAL inputs can be prepared manually
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or with the help of a template (see TEMPLATE)
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2) Run the supercell input with CRYSTAL
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Here supercell-001.o has been pre-calculated with CRYSTAL17 at the
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DFT-PBE0/SVP level of theory.
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3) Collect forces:
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phonopy --crystal -f supercell-*o
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4) Calculate phonon dispersion data into band.yaml and save band.pdf:
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phonopy --crystal --dim="4 4 4" -p -s band.conf
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Plot the phonon dispersion in cm^{-1} units:
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(factor = CrystalToTHz * THzToCm = 15.633302 * 33.356410)
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phonopy --crystal --dim="4 4 4" -p -s --factor=521.47083 band.conf
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Create a formatted plot (here band.yaml is in cm^{-1) units):
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phonopy-bandplot --fmin=0 --line --ylabel="Frequency (cm\$^{-1}\$)" --band-labels="`grep BAND_LABELS band.conf | cut -d= -f2-`" -o dispersion.pdf
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