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 potentail.

The files under this directory:

1. 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
2. dos-ld.dat : PDOS by LD based on EAM
3. in.disp/in.disp2 : input file to get disp.dat by phana
4. in.dos : input file to get dos.dat by phana
5. in.EAM3D : LAMMPS input file
6. log.lammps : LAMMPS log file
7. map.in : LAMMPS input file for fix-phonon
8. pdisp.eps : figure of phonon dispersion curves
9. pdos.eps : figure of phonon density of states
10. plot.disp : gnuplot script to generate pdisp.eps
11. plot.dos : gnuplot script to generate pdos.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.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.

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