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) 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
10) pdisp.eps : figure of phonon dispersion curves
11) plot.disp : gnuplot script to generate pdisp.eps
12) pdisp.gnuplot : gnuplot script to generate pdisp.eps (auto generated)
13) 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.
NOTE: the binary file provided here might be unreadable on some computers because of
incompatibility between different architectures.
Author: Ling-Ti Kong, konglt@sjtu.edu.cn
Nov 2015
