|From:||Jan Fikar <fikar@...6994...>|
|Date:||Wed, 27 Sep 2017 15:14:34 +0200|
Hello,I'm looking for a simple method, how to calculate the Debye frequency in a solid, i.e. the base frequency with which atoms are vibrating.
I know it is related to the curvature of the potential around the equilibrium and to the mass of the atom. Then there is a full phonon dispersion spectrum calculation, not sure if I need this.
Has someone small LAMMPS script calculating the Debye frequency for e.g. FCC metal with EAM potential?