lammps/examples/USER/phonon/1-1D-mono8a912603a5f0lammps-icms
lammps/examples/USER/phonon/1-1D-mono
8a912603a5f0lammps-icms
1-1D-mono
1-1D-mono
README
README
This directory illustrates the usage of fix-phonon to calculate the dynamical matrix as well as phonon dispersion curve for 1 dimensional monoatomic chain.
The files under this directory:
- data.pos : LAMMPS input file
- disp.dat : phonon dispersion data from phonon.bin.1500000
- in.Ana : LAMMPS input file
- in.disp : input file to get disp.dat by phana
- log.lammps : LAMMPS log file
- map.in : LAMMPS input file for fix-phonon
- pdisp.eps : phonon dispersion for 1D monoatomic chain, generated by plot.disp
- phonon.bin.2000000 : last output binary file by fix-phonon
- phonon.log : log file for fix-phonon
- plot.disp : script to generate phonon dispersion curve (old)
- 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
Note: do not worry about the content of in.disp, phana is driven by menu, one can get the
post-processing done by simply following the instructions.
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 Feb 2013
c4science · Help