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/1J2WFYkI 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