"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

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pair_style ilp/graphene/hbn command :h3

[Syntax:]

pair_style hybrid/overlay ilp/graphene/hbn cutoff tap_flag :pre

cutoff = global cutoff (distance units)
tap_flag = 0/1 to turn off/on the taper function 

[Examples:]

pair_style hybrid/overlay ilp/graphene/hbn 16.0 1
pair_coeff * * ilp/graphene/hbn  BNCH.ILP B N C :pre

pair_style  hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
pair_coeff  * * rebo                 CH.airebo   NULL NULL C
pair_coeff  * * tersoff              BNC.tersoff B    N    NULL
pair_coeff  * * ilp/graphene/hbn     BNCH.ILP    B    N    C :pre
pair_coeff  1 1 coul/shield 0.70
pair_coeff  1 2 coul/shield 0.69498201415576216335
pair_coeff  2 2 coul/shield 0.69

[Description:]

The {ilp/graphene/hbn} style computes the registry-dependent interlayer
potential (RDILP) potential as described in "(Leven)"_#Leven and
"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
in "(Kolmogorov)"_#Kolmogorov2.

:c,image(Eqs/pair_ilp_graphene_hbn.jpg)

Where Tap(r_ij) is the taper function which provides a continuous
cutoff (up to third derivative) for interatomic separations larger than
r_c "(Maaravi)"_#Maaravi2. The definitons of each parameter in the above
equation can be found in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2.

It is important to include all the pairs to build the neighbor list for
calculating the normals.

NOTE: This potential is intended for interactions between two different
layers of graphene or hexagonal boron nitride. Therefore, to avoid
interaction within the same layers, each layer should have a separate
molecule id and is recommended to use "full" atom style in the data
file.

The parameter file (e.g. BNCH.ILP), is intended for use with {metal}
"units"_units.html, with energies in meV. Two additional parameters,
{S}, and {rcut} are included in the parameter file. {S} is designed to
facilitate scaling of energies. {rcut} is designed to build the neighbor
list for calculating the normals for each atom pair.

NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP),
are fitted with taper function by setting the cutoff equal to 16.0
Angstrom.  Using different cutoff or taper function should be careful.

NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented,
BNCH-old.ILP contains the parameters published in "(Leven)"_#Leven and
"(Maaravi)"_#Maaravi2, which is only suitable for long-range
interaction. The parameters in BNCH.ILP provides a good description both
for short- and long-range interaction. This is useful for simulations in
the high pressure (small interlayer distances) regime. The comparison of
two sets of parameters can be found in "(Ouyang)"_#Ouyang.

This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.

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[Mixing, shift, table, tail correction, restart, rRESPA info]:

This pair style does not support the pair_modify mix, shift, table, and
tail options.

This pair style does not write their information to binary restart
files, since it is stored in potential files. Thus, you need to
re-specify the pair_style and pair_coeff commands in an input script
that reads a restart file.

[Restrictions:]

This fix is part of the USER-MISC package.  It is only enabled if
LAMMPS was built with that package.  See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.

This pair potential requires the newton setting to be {on} for pair
interactions.

The BNCH.ILP potential file provided with LAMMPS (see the potentials
directory) are parameterized for {metal} units.  You can use this
potential with any LAMMPS units, but you would need to create your
BNCH.ILP potential file with coefficients listed in the appropriate
units, if your simulation does not use {metal} units.

[Related commands:]

"pair_coeff"_pair_coeff.html
"pair_none"_pair_none.html
"pair_style hybrid/overlay"_pair_hybrid.html
"pair_style pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html
"pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html
"pair_style pair_coul_shield"_pair_coul_shield.html

[Default:] tap_flag = 1

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:link(Leven)
[(Leven)] I. Leven et al, J. Chem.Theory Comput. 12, 2896-905 (2016)

:link(Maaravi2)
[(Maaravi)] T. Maaravi et al, J. Phys. Chem. C 121, 22826-22835 (2017).

:link(Kolmogorov2)
[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)

:link(Ouyang)
[(Ouyang)] W. Ouyang, D. Mandelli, O. Hod, M. Urbakh, In preparation.
