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

The files under this directory:

1. 1. data.pos : LAMMPS input file
   2. disp.dat : phonon dispersion data from phonon.bin.1500000
   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 (manually created)
3. pdisp.gnuplot : script to generate phonon dispersion curve (auto generated)
4. 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

Note: do not worry about the content of in.disp, phana is driven by menu, one can get the

post-processing done by simply following the instructions.

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.

Author: Ling-Ti Kong, konglt@sjtu.edu.cn Nov 2015