mirror of https://github.com/phonopy/phono3py.git
22 lines
551 B
Markdown
22 lines
551 B
Markdown
Zincblende ZnTe
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Forces and NAC params were calculated using VASP code. PBEsol, 500eV PW-cutoff,
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2x2x2 supercell and 2x2x2 off-Gamma k-point mesh for supercells.
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`phono3py_params_ZnTe.yaml` contains all needed information to calculate thermal
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conductivity.
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`fc3.hdf5` and `fc2.hdf5` are generated by
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```
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% phono3py-load phono3py_params_ZnTe.yaml
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```
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Lattice thermal conductivity at 300K is calculated as 46.5 W/m-K by
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```
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% phono3py-load phono3py_params_ZnTe.yaml --mesh 50 --br --ts 300
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```
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The 14x14x14 sampling mesh is chosen by `--mesh 50`.
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