This directory illustrates the usage of fix-phonon to calculate the dynamical
matrix as well as phonon dispersion curve for FCC Cu based on EAM potential.
The files under this directory:
1) CuPhonon.bin.6500000 : last output binary file by fix-phonon
2) CuPhonon.log : log file for fix-phonon
3) cuu3.eam : EAM potential file for Cu
4) data.pos : LAMMPS input file
5) disp.dat : phonon dispersion data from CuPhonon.bin.6500000
6) disp-expr.dat : experimental phonon dispersion data for Cu
7) disp-ld.dat : phonon dispersion data by lattice dynamics based on EAM
8) dos.dat : phonon DOS data from CuPhonon.bin.6500000
9) dos-expr.dat : experimental PDOS for Cu
10) dos-ld.dat : PDOS by LD based on EAM
11) in.disp/in.disp2 : input file to get disp.dat by phana
12) in.dos : input file to get dos.dat by phana
13) in.EAM3D : LAMMPS input file
14) log.lammps : LAMMPS log file
15) map.in : LAMMPS input file for fix-phonon
16) pdisp.eps : figure of phonon dispersion curves
17) pdos.eps : figure of phonon density of states
18) plot.disp : gnuplot script to generate pdisp.eps
19) plot.dos : gnuplot script to generate pdos.eps
20) pdisp.gnuplot : gnuplot script to generate pdisp.eps (auto generated)
21) README : this file
To run this example, simply invoke:
-> lmp -in in.EAM3D -screen none
Once done, one can use the auxiliary analysing code "phana" to obtain "disp.dat" and
"dos.dat" based on data from CuPhonon.bin.6500000:
-> phana CuPhonon.bin.6500000 < in.disp
-> phana CuPhonon.bin.6500000 < in.dos
And then use the gnuplot script file "plot.disp"/"plot.dos" to generate pdisp.eps/pdos.eps:
-> gnuplot plot.pdisp
-> gnuplot plot.pdos
The resultant ``pdisp.eps/pdos.eps'' compares the measured phonon dispersion to
experimental data and those by traditional lattice dynamics.
Alternatively, one can also use:
-> phana CuPhonon.bin.6500000 < in.disp2
-> gnuplot pdisp.gnuplot
to generate the phonon dispersion automatically.
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
