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


From: Axel Kohlmeyer <akohlmey@...24...>
Date: Sat, 30 Sep 2017 12:21:42 -0400



On Fri, Sep 29, 2017 at 12:12 PM, Jan Fikar <fikar@...33....6994...> wrote:
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.


Regards,
Jan



On 27.9.2017 15:14, Jan Fikar wrote:
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

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--
Dr. Axel Kohlmeyer  akohlmey@...24...  http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.