mirror of https://github.com/phonopy/phono3py.git
33 lines
861 B
Markdown
33 lines
861 B
Markdown
This is the example of silicon calculation. The Wien2k calculation was made to
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obtain forces with 2x2x2 k-point mesh for the supercell, PBE, and the lattice
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parameters in Si.struct.
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`phono3py_disp.yaml` is generated by
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```
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% phono3py --wien2k -d --dim 2 2 2 -c Si.struct
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```
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To create `fc3.hdf5` and `fc2.hdf5`,
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```
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% phono3py-load
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```
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Using 11x11x11 sampling mesh, lattice thermal conductivity is calculated by
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```
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% phono3py-load --mesh 11 11 11 --br --ts 300
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```
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`kappa-m111111.hdf5` is written as the result. The lattice thermal conductivity
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is calculated as 119.1 W/m-K at 300 K. This becomes, with 19x19x19 sampling
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mesh, 128.1 W/m-K.
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The .scf files for supercells are found in `Si1_structS_scf.tar.xz`. If phono3py
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is properly installed, the following command should work.
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```
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% phono3py --cf3 Si1_structS_scf/Si1.structS-{00001..00111}.scf
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```
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