mirror of https://github.com/phonopy/phonopy.git
34 lines
1.4 KiB
Plaintext
34 lines
1.4 KiB
Plaintext
NaCl phonon dispersions with non-analytical correction
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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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CRYSTAL output file crystal.o includes the Born effective
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charges and the dielectric tensor
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(from FREQCALC-INTENS-INTCPHF, see the input in the beginning of crystal.o)
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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) Create BORN file for non-analytical correction:
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phonopy-crystal-born > BORN
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3) Run the supercell inputs with CRYSTAL
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Here supercell-001.o and supercell-002.o have been pre-calculated.
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4) Collect forces:
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phonopy --crystal -f supercell-*o
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5) Calculate phonon dispersion data into band.yaml and save band.pdf
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Take the non-analytical correction into account using --nac (see BORN file):
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phonopy --crystal --dim="4 4 4" -p -s --nac 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 --nac --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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