mirror of https://github.com/phonopy/phono3py.git
43 lines
1.3 KiB
Markdown
43 lines
1.3 KiB
Markdown
This is the example of silicon calculation. The supercell is 2x2x2 of the
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conventional unit cell. The VASP calculation was made for force calculations
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with 300 eV, 2x2x2 off-Gamma-centre k-point sampling mesh for the supercell, and
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PBE. Silicon crystal is F-centre, so there is the transformation matrix from the
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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 -d --dim 2 2 2 -c POSCAR-unitcell --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 --fc3 --fc2 --br
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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 119.5 W/m-K at 300 K. This becomes, with 19x19x19 sampling
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mesh, 130.1 W/m-K.
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Accumulated lattice thermal conductivity is calculated using `phono3py-kaccum`
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script.
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```
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% phono3py-kaccum kappa-m111111.hdf5 |tee kaccum.dat
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```
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The file `vasprun_xmls.tar.lzma` in this example contains `vasprun.xml`s that
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are used to generate `FORCES_FC3`. To test the `FORCES_FC3` generation, after
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decompressing this file, the following command is executed at current directory:
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```
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% phono3py --cf3 vasprun_xmls/disp-{00001..00111}/vasprun.xml
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```
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