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2-1D-diatomic

README
data.pos
disp.dat
in.Ana
in.disp
log.lammps.example
map.in
pdisp.eps
pdos.dat
phonon.bin.2000000
phonon.log
plot.disp

README

This directory illustrates the usage of fix-phonon to calculate the dynamical matrix as well as phonon dispersion curve for 1 dimensional diatomic chain.

The files under this directory:

    1. data.pos : LAMMPS input file
    2. disp.dat : phonon dispersion data from phonon.bin.2000000
    3. in.Ana : LAMMPS input file
    4. in.disp : input file to get disp.dat by phana
    5. log.lammps : LAMMPS log file
    6. map.in : LAMMPS input file for fix-phonon
    7. pdisp.eps : phonon dispersion for 1D monoatomic chain, generated by plot.disp
    8. phonon.bin.2000000 : last output binary file by fix-phonon
    9. phonon.log : log file for fix-phonon
  2. plot.disp : script to generate phonon dispersion curve
  3. README : this file

To run this example, simply: -> lmp -in in.Ana -screen none

Once done, one can use the auxiliary analysing code "phana" to obtain "disp.dat" based on data from phonon.bin.2000000: -> phana phonon.bin.2000000 < in.disp

And then use the gnuplot script file "plot.disp" to generate pdisp.eps: -> gnuplot plot.disp

The resultant ``pdisp.eps'' compares the measured phonon dispersion to analytic solutions.

NOTE: the binary file provided here might be unreadable on some computers because of incompatibility between different architectures. The running of this example needs the molecule package included in lammps.

Author: Ling-Ti Kong, konglt@sjtu.edu.cn Feb 2013

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