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