forked from lijiext/lammps
36 lines
1.5 KiB
Plaintext
36 lines
1.5 KiB
Plaintext
This directory illustrates the usage of fix-phonon to calculate the dynamical
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matrix as well as phonon dispersion curve for Graphene based on a Tersoff potential.
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The files under this directory:
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1) Graphene.bin.6000000 : last output binary file by fix-phonon
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2) Graphene.log : log file for fix-phonon
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3) SiC.tersoff : Tersoff potential file for SiC
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4) data.pos : LAMMPS input file
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5) pdisp.dat : phonon dispersion data from Graphene.bin.6000000
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6) in.disp : input file to get disp.dat by phana
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7) in.graphene : LAMMPS input file
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8) log.lammps : LAMMPS log file
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9) map.in : LAMMPS input file for fix-phonon
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10) pdisp.eps : figure of phonon dispersion curves
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11) plot.disp : gnuplot script to generate pdisp.eps
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12) pdisp.gnuplot : gnuplot script to generate pdisp.eps (auto generated)
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13) README : this file
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To run this example, simply invoke:
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-> lmp -in in.graphene -screen none
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Once done, one can use the auxiliary analysing code "phana" to obtain "pdisp.dat"
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-> phana Graphene.bin.6000000 < in.disp
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And then use the gnuplot script file "plot.disp" to generate pdisp.eps:
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-> gnuplot plot.pdisp
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The resultant ``pdisp.eps'' shows the measured phonon dispersion.
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NOTE: the binary file provided here might be unreadable on some computers because of
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incompatibility between different architectures.
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Author: Ling-Ti Kong, konglt@sjtu.edu.cn
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Nov 2015
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