phono3py

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pre-commit-ci[bot] 8bb93ee764 [pre-commit.ci] auto fixes from pre-commit.com hooks for more information, see https://pre-commit.ci		2024-01-29 21:20:40 +00:00
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README.md	READMEs were changed to .md	2022-03-17 19:24:38 +09:00
launch_phono3py_ZnTe_PBEsol_222.py	[pre-commit.ci] auto fixes from pre-commit.com hooks	2024-01-29 21:20:40 +00:00
phono3py_params_ZnTe.yaml.xz	Add ZnTe example	2021-01-24 22:14:19 +09:00

Zincblende ZnTe

Forces and NAC params were calculated using VASP code. PBEsol, 500eV PW-cutoff, 2x2x2 supercell and 2x2x2 off-Gamma k-point mesh for supercells.

phono3py_params_ZnTe.yaml contains all needed information to calculate thermal conductivity.

fc3.hdf5 and fc2.hdf5 are generated by

% phono3py-load phono3py_params_ZnTe.yaml

Lattice thermal conductivity at 300K is calculated as 46.5 W/m-K by

% phono3py-load phono3py_params_ZnTe.yaml --mesh 50 --br --ts 300

The 14x14x14 sampling mesh is chosen by --mesh 50.