README
1Si phonon dispersions
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3CRYSTAL output file is crystal.o. This is the default file name
4for the CRYSTAL interface, so, the -c crystal.o parameter is not needed
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61) Create displaced supercells:
7 phonopy --crystal --dim="4 4 4" -d
8 Complete CRYSTAL inputs can be prepared manually
9 or with the help of a template (see TEMPLATE)
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112) Run the supercell input with CRYSTAL
12 Here supercell-001.o has been pre-calculated with CRYSTAL17 at the
13 DFT-PBE0/SVP level of theory.
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153) Collect forces:
16 phonopy --crystal -f supercell-*o
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184) Calculate phonon dispersion data into band.yaml and save band.pdf:
19 phonopy --crystal --dim="4 4 4" -p -s band.conf
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21 Plot the phonon dispersion in cm^{-1} units:
22 (factor = CrystalToTHz * THzToCm = 15.633302 * 33.356410)
23 phonopy --crystal --dim="4 4 4" -p -s --factor=521.47083 band.conf
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25 Create a formatted plot (here band.yaml is in cm^{-1) units):
26 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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