forked from lijiext/lammps
95 lines
3.2 KiB
Plaintext
95 lines
3.2 KiB
Plaintext
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"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c
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:link(lws,http://lammps.sandia.gov)
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:link(ld,Manual.html)
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:link(lc,Section_commands.html#comm)
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:line
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pair_style lcbop command :h3
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[Syntax:]
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pair_style lcbop :pre
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[Examples:]
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pair_style lcbop
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pair_coeff * * ../potentials/C.lcbop C :pre
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[Description:]
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The {lcbop} pair style computes the long-range bond-order potential
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for carbon (LCBOP) of "(Los and Fasolino)"_#Los. See section II in
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that paper for the analytic equations associated with the potential.
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Only a single pair_coeff command is used with the {lcbop} style which
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specifies an LCBOP potential file with parameters for specific
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elements. These are mapped to LAMMPS atom types by specifying N
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additional arguments after the filename in the pair_coeff command,
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where N is the number of LAMMPS atom types:
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filename
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N element names = mapping of LCBOP elements to atom types :ul
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As an example, if your LAMMPS simulation has 4 atom types and you want
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the 1st 3 to be C you would use the following pair_coeff command:
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pair_coeff * * C.lcbop C C C NULL :pre
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The 1st 2 arguments must be * * so as to span all LAMMPS atom types.
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The first C argument maps LAMMPS atom type 1 to the C element in the
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LCBOP file. If a mapping value is specified as NULL, the mapping is
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not performed. This can be used when a {lcbop} potential is used as
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part of the {hybrid} pair style. The NULL values are placeholders for
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atom types that will be used with other potentials.
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The parameters/coefficients for the LCBOP potential as applied to C
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are listed in the C.lcbop file to agree with the original "(Los and
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Fasolino)"_#Los paper. Thus the parameters are specific to this
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potential and the way it was fit, so modifying the file should be done
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carefully.
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:line
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[Mixing, shift, table, tail correction, restart, rRESPA info]:
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This pair style does not support the "pair_modify"_pair_modify.html
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mix, shift, table, and tail options.
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This pair style does not write its information to "binary restart
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files"_restart.html, since it is stored in potential files. Thus, you
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need to re-specify the pair_style and pair_coeff commands in an input
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script that reads a restart file.
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This pair style can only be used via the {pair} keyword of the
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"run_style respa"_run_style.html command. It does not support the
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{inner}, {middle}, {outer} keywords.
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[Restrictions:]
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This pair styles is part of the MANYBODY package. It is only enabled
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if LAMMPS was built with that package (which it is by default). See
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the "Making LAMMPS"_Section_start.html#start_3 section for more info.
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This pair potential requires the "newton"_newton.html setting to be
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"on" for pair interactions.
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The C.lcbop potential file provided with LAMMPS (see the potentials
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directory) is parameterized for metal "units"_units.html. You can use
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the LCBOP potential with any LAMMPS units, but you would need to
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create your own LCBOP potential file with coefficients listed in the
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appropriate units if your simulation doesn't use "metal" units.
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[Related commands:]
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"pair_airebo"_pair_airebo.html, "pair_coeff"_pair_coeff.html
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[Default:] none
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:line
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:link(Los)
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[(Los and Fasolino)] J. H. Los and A. Fasolino, Phys. Rev. B 68, 024107
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(2003).
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