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Re: [lammps-users] Debye frequency in solid
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Re: [lammps-users] Debye frequency in solid

From: Jan Fikar <fikar@...6994...>
Date: Fri, 29 Sep 2017 18:12:09 +0200

A simple solution is to use the fix phonon command as in the examples/USER/phonon/3-3D-FCC-Cu-EAM.

It already does everything, including the phonon density of states. The only trouble was with the tool phana, located at tools/phonon/.

It needs a library tricubic, which is not where it should be nor

I found it here:

Maybe we can add it to LAMMPS source code? It is just 1.5MB compressed including binaries, which can be probably stripped.


On 27.9.2017 15:14, Jan Fikar wrote:

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?


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