A simple (cluttered) python script to compute phonon power-spectra, frequencies and phonon-lifetimes from atomic positions as, e.g., obtain by molecular dynamics (for cubic cells). The accompanying paper can be found following the following link https://journals.aps.org/prl/abstract/10.1103/PhysRevLett.123.235501
How to get:
git clone https://github.com/glensk/phonon-lifetimes
How to use (example for TiN):
cd example_TiN
tar -xf POSITIONs.tar.bzip2
../phonon_lifetimes.py -fftpy -atoms 216 -ps -v --peaks 2 -dt 1 -sc 3 -a 4.24 -pd -write_ps_fitted -write_full_ps -write_smooth_in
Help:
- python phonon-lifetimes.py -h (explanation of available options)
- sc: defines the supercell
- atoms: defines the number of atoms in the cell
- dt: is the timestep in fs
- a: is the lattice constant
- ...
Example plot:
Plot corresponding powerspectra e.g. example_TiN/ps_smooth/ps_space_fft_1_1_1_12042.dat
