phono3py/example/Si-LDA

This is the example of silicon calculation. The supercell is 2x2x2 of the conventional unit cell. The VASP calculation was made for force calculations with 300 eV, 2x2x2 off-Gamma-centre k-point sampling mesh for the supercell, and LDA. 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 -d --dim 2 2 2 -c POSCAR-unitcell --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 112.4 W/m-K at 300 K. This becomes, with 19x19x19 sampling mesh, 128.2 W/m-K.

Accumulated lattice thermal conductivity is calculated using phono3py-kaccum script.

% phono3py-kaccum kappa-m111111.hdf5 |tee kaccum.dat

The file vasprun_xmls.tar.lzma in this example contains vasprun.xmls that are used to generate FORCES_FC3. To test the FORCES_FC3 generation, after decompressing this file, the following command is executed at current directory:

% phono3py --cf3 vasprun_xmls/disp-{00001..00111}/vasprun.xml