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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: Tue, 3 Oct 2017 11:46:15 +0200

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

Regards,
Jan

On 30.9.2017 18:21, Axel Kohlmeyer wrote:


On Fri, Sep 29, 2017 at 12:12 PM, Jan Fikar <fikar@...6994... <mailto:fikar@...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/
    <http://orca.princeton.edu/francois/software/tricubic/> nor
    http://1drv.ms/1J2WFYk

    I found it here: https://github.com/nbigaouette/libtricubic
    <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... <mailto:akohlmey@...24...> http://goo.gl/1wk0
College of Science & Technology, Temple University, Philadelphia PA, USA
International Centre for Theoretical Physics, Trieste. Italy.