forked from lijiext/lammps
77 lines
2.5 KiB
Plaintext
77 lines
2.5 KiB
Plaintext
"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,Commands_all.html)
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:line
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pair_style kolmogorov/crespi/z command :h3
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[Syntax:]
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pair_style \[hybrid/overlay ...\] kolmogorov/crespi/z cutoff :pre
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[Examples:]
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pair_style hybrid/overlay kolmogorov/crespi/z 20.0
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pair_coeff * * none
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pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre
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pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
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pair_coeff * * rebo CH.rebo C C
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pair_coeff 1 2 kolmogorov/crespi/z CC.KC C C :pre
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[Description:]
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The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction
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potential as described in "(Kolmogorov)"_#KC05. An important simplification is made,
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which is to take all normals along the z-axis.
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:c,image(Eqs/pair_kolmogorov_crespi_z.jpg)
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It is important to have a sufficiently large cutoff to ensure smooth forces.
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Energies are shifted so that they go continuously to zero at the cutoff assuming
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that the exponential part of {Vij} (first term) decays sufficiently fast.
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This shift is achieved by the last term in the equation for {Vij} above.
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This potential is intended for interactions between two layers of graphene.
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Therefore, to avoid interaction between layers in multi-layered materials,
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each layer should have a separate atom type and interactions should only
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be computed between atom types of neighboring layers.
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The parameter file (e.g. CC.KC), is intended for use with metal
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"units"_units.html, with energies in meV. An additional parameter, {S},
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is available to facilitate scaling of energies in accordance with
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"(vanWijk)"_#vanWijk.
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This potential must be used in combination with hybrid/overlay.
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Other interactions can be set to zero using pair_style {none}.
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[Restrictions:]
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This fix is part of the USER-MISC package. It is only enabled if
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LAMMPS was built with that package. See the "Build
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package"_Build_package.html doc page for more info.
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[Related commands:]
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"pair_coeff"_pair_coeff.html,
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"pair_none"_pair_none.html,
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"pair_style hybrid/overlay"_pair_hybrid.html,
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"pair_style drip"_pair_drip.html,
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"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
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"pair_style kolmogorov/crespi/full"_pair_kolmogorov_crespi_full.html,
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"pair_style lebedeva/z"_pair_lebedeva_z.html
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[Default:] none
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:line
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:link(KC05)
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[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
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:link(vanWijk)
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[(vanWijk)] M. M. van Wijk, A. Schuring, M. I. Katsnelson, and A. Fasolino,
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Physical Review Letters, 113, 135504 (2014)
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