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?

Regrads,

Jan

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 http://orca.princeton.edu/francois/software/tricubic/ nor http://1drv.ms/1J2WFYk

I found it here: https://github.com/nbigaouette/libtricubic

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

Regards,

Jan

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

http://orca.princeton.edu/francois/software/tricubic/ nor

http://1drv.ms/1J2WFYk

I found it here: https://github.com/nbigaouette/libtricubic

Maybe we can add it to LAMMPS source code? It is just 1.5MB compressed

including binaries, which can be probably stripped.

please see PR #672 ( https://github.com/lammps/lammps/pull/672 ) which

implements this suggestion and some more simplifications/cleanups.

axel.

For me PR #672 works well. Compiles fine and in my case it produces the same results as the old version.

Regards,

Jan