phono3py/example/NaCl-alm

This is the example of NaCl calculation. Since all atoms are displaced, to obtain force constants, an external force constants calculator is necessary, i.e., built-in force constants calculator has no ability to compute force constants for such dataset. In this example, ALM is used. See https://phonopy.github.io/phonopy/setting-tags.html#alm. The easiest way to install ALM is to use conda.

The supercell is 2x2x2 of the conventional unit cell. The VASP calculation was made for force calculations with 500 eV, 2x2x2 off-Gamma-centre k-point sampling mesh for the supercell, and PBE-sol. For dielectric constant and Born effective charges were calculated in a similar calculation settings with LEPSILON = .TRUE. and 4x4x4 off-Gamma-centre k-point sampling mesh.

200 supercells were generated with random displacements of 0.03 A displacement distance. The calculated forces, displacements, dielectric constant, and Born effective charges are all stored in phono3py_params_NaCl222.yaml.xz.

Force constants are calculated by

% phono3py-load phono3py_params_NaCl222.yaml.xz -v --alm

This calculation may require a few minutes depending on computer hardware and some amount of memory space. By this fc2.hdf5 and fc3.hdf5 are obtained. The lattice thermal conductivity at 300 K is calculated by

% phono3py-load phono3py_params_NaCl222.yaml.xz --mesh 50 --ts 300 --br

The result is ~7.3 W/m-K at 300 K.