lammps/examples/USER/phonon/2-1D-diatomic

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
10) plot.disp          : script to generate phonon dispersion curve
11) 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