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src/USER-PHONON/README
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This package contains a method to measure the dynamical matrices, and
consequently the phonon dispersion, directly from molecular dynamics
simulations. It is implemented as a fix phonon command.
This package contains a fix phonon command that calculates dynamical
matrices, which can then be used to compute phonon dispersion
relations, directly from molecular dynamics simulations.
See the doc page for the fix phonon command for detailed usage
instructions.
The compiling of this package along with LAMMPS requires that the FFT3d
wrappers from the kspace package of LAMMPS be included as well.
Use of this package requires building LAMMPS with FFT suppport, as
described in doc/Section_start.html.
There are example scripts for using this package in
examples/USER/phonon.
There is an auxiliary post-processing tool for using this package in
tools/phonon.
There is an auxiliary post-processing tool in tools/phonon that will
compute phonon frequencies and dispersion relations from the dynamical
matrices output by this command.
The person who created this package is Ling-Ti Kong (konglt at
sjtu.edu.cn) at Shanghai Jiao Tong University. Contact him directly