mirror of https://github.com/phonopy/phono3py.git
551 B
551 B
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.