This directory illustrates the usage of fix-phonon to calculate the dynamical matrix as well as phonon dispersion curve for Graphene based on a Tersoff potential.

The files under this directory:

1. 1. Graphene.bin.6000000 : last output binary file by fix-phonon
   2. Graphene.log : log file for fix-phonon
   3. SiC.tersoff : Tersoff potential file for SiC
   4. data.pos : LAMMPS input file
   5. pdisp.dat : phonon dispersion data from Graphene.bin.6000000
   6. in.disp : input file to get disp.dat by phana
   7. in.graphene : LAMMPS input file
   8. log.lammps : LAMMPS log file
   9. map.in : LAMMPS input file for fix-phonon
2. pdisp.eps : figure of phonon dispersion curves
3. plot.disp : gnuplot script to generate pdisp.eps
4. pdisp.gnuplot : gnuplot script to generate pdisp.eps (auto generated)
5. README : this file

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

Once done, one can use the auxiliary analysing code "phana" to obtain "pdisp.dat" -> phana Graphene.bin.6000000 < in.disp

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

The resultant ``pdisp.eps'' shows the measured phonon dispersion.

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