mirror of https://github.com/phonopy/phono3py.git
35 lines
1.2 KiB
Plaintext
35 lines
1.2 KiB
Plaintext
Si lattice thermal conductivity
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The default file name for the TURBOMOLE interface is "control",
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so the -c control parameter is not needed
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1) Create displaced supercells
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2x2x2 conventional cell for 3rd order FC
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3x3x3 conventional cell for 2nd order FC
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phono3py --turbomole --dim="2 2 2" --dim-fc2="3 3 3" -d
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Complete TURBOMOLE inputs can be prepared manually
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2) Run the supercell inputs with TURBOMOLE
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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 --turbomole --cf3 supercell-*
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phono3py --turbomole --cf2 supercell_fc2-*
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Here the pre-calculated forces are available as FORCES_FC2 and FORCES_FC3
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4) Create 2nd and 3rd order force constant files fc2.hdf5 and fc3.hdf5
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phono3py --turbomole --dim="2 2 2" --dim-fc2="3 3 3" --sym-fc
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5) Thermal conductivity calculation
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--primitive-axis is used to get the results for the primitive 2-atom cell
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phono3py --turbomole --primitive-axis="0 1/2 1/2 1/2 0 1/2 1/2 1/2 0" --fc3 --fc2 --dim="2 2 2" --dim-fc2="3 3 3" --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 142 W m^-1 K^-1.
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