mirror of https://github.com/phonopy/phono3py.git
35 lines
1.0 KiB
Markdown
35 lines
1.0 KiB
Markdown
This is the example of silicon calculation. The supercell is 2x2x2 of the
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conventional unit cell. The qe (pw) calculation was made to obtain forces with
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50 Ry, 2x2x2 k-point mesh for the supercell, PBE, and the lattice parameters in
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Si.in. Silicon crystal is F-centre, so there is the transformation matrix from
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the conventional unit cell to the primitive cell.
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`phono3py_disp.yaml` is generated by
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```
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% phono3py --qe -d --dim 2 2 2 -c Si.in --pa auto
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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 121.3 W/m-K at 300 K. This becomes, with 19x19x19 sampling
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mesh, 135.4 W/m-K.
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The .out files for supercells are found in `supercell_out.tar.lzma`. If phono3py
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is properly installed, the following command should work.
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```
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% phono3py --cf3 supercell_out/disp-{00001..00111}/Si.out
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```
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