phono3py/example/Si-QE/README.md

This is the example of silicon calculation. The supercell is 2x2x2 of the conventional unit cell. The qe (pw) calculation was made to obtain forces with 50 Ry, 2x2x2 k-point mesh for the supercell, PBE, and the lattice parameters in Si.in. Silicon crystal is F-centre, so there is the transformation matrix from the conventional unit cell to the primitive cell.

phono3py_disp.yaml is generated by

% phono3py --qe -d --dim 2 2 2 -c Si.in --pa auto

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 121.3 W/m-K at 300 K. This becomes, with 19x19x19 sampling mesh, 135.4 W/m-K.

The .out files for supercells are found in supercell_out.tar.lzma. If phono3py is properly installed, the following command should work.

% phono3py --cf3 supercell_out/disp-{00001..00111}/Si.out