mirror of https://github.com/phonopy/phono3py.git
37 lines
1.2 KiB
Plaintext
37 lines
1.2 KiB
Plaintext
Si lattice thermal conductivity
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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 (4x4x4 for 2nd order FC, 2x2x2 for 3rd order FC):
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phono3py --crystal --dim="2 2 2" --dim-fc2="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
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(TEMPLATE for FC2-supercells, TEMPLATE3 for FC3-supercells)
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2) Run the supercell input with CRYSTAL
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Here the supercells have been pre-calculated (outputs.tar.gz).
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3) Collect forces:
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phono3py --crystal --cf3 supercell-*o
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phono3py --crystal --cf2 supercell_fc2-*o
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Here the pre-calculated forces are available as FORCES_FC2 and FORCES_FC3
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4) Create force constant files fc2.hdf5 and fc3.hdf5:
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phono3py --crystal --dim="2 2 2" --dim-fc2="4 4 4" --sym-fc
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5) Thermal conductivity calculation:
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phono3py --crystal --fc3 --fc2 --dim="2 2 2" --dim-fc2="4 4 4" --mesh="20 20 20" --br
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--br -> Relaxation time approximation
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With 20x20x20 mesh, the lattice thermal conductivity at 300 K is 164 W m^-1 K^-1.
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Add --isotope for isotope scattering
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Check the effect of --nac for polar systems
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