|From:||Ray Shan <rshan@...1795...>|
|Date:||Sat, 21 Oct 2017 10:49:49 +0000|
From the atomic velocities calculate the velocity autocorrelation function, then take the Fourier transform (with Matlab). This will give you the Phonon DOS, provided that your MD trajectories had reached equilibrium.
An alternative to the above is to use the User-Phonon package, which gives you the dynamical matrix directly.
On Oct 21, 2017, at 13:42, liyi bai <liyibai2011@...24...> wrote: