phono3py/example/Si-QE

This is the example of silicon calculation. The supercell is 2x2x2 of the conventinal 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 conventinal unit cell to the primitive cell.

phono3py_disp.yaml is generated by

% phono3py --qe -d --dim="2 2 2" -c Si.in --pa="F"

To create fc3.hdf5 and fc2.hdf5,

% phono3py --sym-fc

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

% phono3py --mesh="11 11 11" --fc3 --fc2 --br

kappa-m111111.hdf5 is written as the result. The lattice thermal conductivity is calculated as 118.9 W/m-K at 300 K. This becomes, with 19x19x19 sampling mesh, 129.9 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