lammps/examples/USER/phonon/3-3D-FCC-Cu-EAM6864dfa2d184efficient_neuronet
3-3D-FCC-Cu-EAM
README
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:
- CuPhonon.bin.6500000 : last output binary file by fix-phonon
- CuPhonon.log : log file for fix-phonon
- cuu3.eam : EAM potential file for Cu
- data.pos : LAMMPS input file
- disp.dat : phonon dispersion data from CuPhonon.bin.6500000
- disp-expr.dat : experimental phonon dispersion data for Cu
- disp-ld.dat : phonon dispersion data by lattice dynamics based on EAM
- dos.dat : phonon DOS data from CuPhonon.bin.6500000
- dos-expr.dat : experimental PDOS for Cu
- dos-ld.dat : PDOS by LD based on EAM
- in.disp : input file to get disp.dat by phana
- in.dos : input file to get dos.dat by phana
- in.EAM3D : LAMMPS input file
- log.lammps : LAMMPS log file
- map.in : LAMMPS input file for fix-phonon
- pdisp.eps : figure of phonon dispersion curves
- pdos.eps : figure of phonon density of states
- plot.disp : gnuplot script to generate pdisp.eps
- plot.dos : gnuplot script to generate pdos.eps
- 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.
Author: Ling-Ti Kong, konglt@sjtu.edu.cn Feb 2013