phono3py/example/Si-wien2k/README.md

This is the example of silicon calculation. The Wien2k calculation was made to obtain forces with 2x2x2 k-point mesh for the supercell, PBE, and the lattice parameters in Si.struct.

phono3py_disp.yaml is generated by

% phono3py --wien2k -d --dim 2 2 2 -c Si.struct

To create fc3.hdf5 and fc2.hdf5,

% phono3py-load

Using 11x11x11 sampling mesh, lattice thermal conductivity is calculated by

% phono3py-load --mesh 11 11 11 --br --ts 300

kappa-m111111.hdf5 is written as the result. The lattice thermal conductivity is calculated as 119.1 W/m-K at 300 K. This becomes, with 19x19x19 sampling mesh, 128.1 W/m-K.

The .scf files for supercells are found in Si1_structS_scf.tar.xz. If phono3py is properly installed, the following command should work.

% phono3py --cf3 Si1_structS_scf/Si1.structS-{00001..00111}.scf