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 (manually created)
11) pdisp.gnuplot : script to generate phonon dispersion curve (auto generated)
12) 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
Nov 2015
