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Merge pull request lammps#4025 from oywg11/ilp-tmd-update
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Add a new potential file for ilp/tmd
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@akohlmey
akohlmey authored Dec 23, 2023
2 parents 6a636d5 + e98df70 commit 3521412
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20 changes: 12 additions & 8 deletions doc/src/pair_ilp_tmd.rst
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Expand Up @@ -22,12 +22,12 @@ Examples
.. code-block:: LAMMPS
pair_style hybrid/overlay ilp/tmd 16.0 1
pair_coeff * * ilp/tmd MoS2.ILP Mo S S
pair_coeff * * ilp/tmd TMD.ILP Mo S S
pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0
pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL
pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S
pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S
pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL W Se Se
pair_coeff * * ilp/tmd TMD.ILP Mo S S W Se Se
Description
"""""""""""
Expand All @@ -36,7 +36,7 @@ Description

The *ilp/tmd* style computes the registry-dependent interlayer
potential (ILP) potential for transition metal dichalcogenides (TMD)
as described in :ref:`(Ouyang7) <Ouyang7>`.
as described in :ref:`(Ouyang7) <Ouyang7>` and :ref:`(Jiang) <Jiang>`.

.. math::
Expand Down Expand Up @@ -69,15 +69,15 @@ calculating the normals.
each atom `i`, its six nearest neighboring atoms belonging to the same
sub-layer are chosen to define the normal vector `{\bf n}_i`.

The parameter file (e.g. MoS2.ILP), is intended for use with *metal*
The parameter file (e.g. TMD.ILP), is intended for use with *metal*
:doc:`units <units>`, 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. MoS2.ILP),
The parameters presented in the parameter file (e.g. TMD.ILP),
are fitted with taper function by setting the cutoff equal to 16.0
Angstrom. Using different cutoff or taper function should be careful.
These parameters provide a good description in both short- and long-range
Expand Down Expand Up @@ -133,10 +133,10 @@ if LAMMPS was built with that package. See the :doc:`Build package
This pair style requires the newton setting to be *on* for pair
interactions.

The MoS2.ILP potential file provided with LAMMPS (see the potentials
The TMD.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 own
custom MoS2.ILP potential file with coefficients listed in the appropriate
custom TMD.ILP potential file with coefficients listed in the appropriate
units, if your simulation does not use *metal* units.

Related commands
Expand Down Expand Up @@ -164,3 +164,7 @@ tap_flag = 1
.. _Ouyang7:

**(Ouyang7)** W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021).

.. _Jiang:

**(Jiang)** W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820–9830 (2023).
1 change: 0 additions & 1 deletion examples/PACKAGES/interlayer/ilp_tmds/MoS2.ILP
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1 change: 1 addition & 0 deletions examples/PACKAGES/interlayer/ilp_tmds/TMD.ILP
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../../../../potentials/TMD.ILP
2 changes: 1 addition & 1 deletion examples/PACKAGES/interlayer/ilp_tmds/in.mos2
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Expand Up @@ -12,7 +12,7 @@ mass 4 95.94
pair_style hybrid/overlay sw/mod sw/mod ilp/tmd 16.0
pair_coeff * * sw/mod 1 tmd.sw.mod Mo S S NULL NULL NULL
pair_coeff * * sw/mod 2 tmd.sw.mod NULL NULL NULL Mo S S
pair_coeff * * ilp/tmd MoS2.ILP Mo S S Mo S S
pair_coeff * * ilp/tmd TMD.ILP Mo S S Mo S S

# Calculate the pair potential
compute 0 all pair ilp/tmd
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25 changes: 25 additions & 0 deletions potentials/TMD.ILP
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# DATE: 2021-12-02 UNITS: metal CONTRIBUTOR: Wengen Ouyang w.g.ouyang@gmail.com
# CITATION: W. Ouyang, et al., J. Chem. Theory Comput. 17, 7237 (2021).
# CITATION: W. Jiang, et al., J. Phys. Chem. A, 127, 46, 9820–9830 (2023).
# Interlayer Potential (ILP) for bilayer and bulk Group-VI Transition Metal Dichalcogenides.
# The parameters below are fitted against the HSE + MBD-NL DFT reference data.
#
# -------------------- Repulsion Potential -------------------++++++++++++++++ Vdw Potential ++++++++++++++++*********
# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
Mo Mo 5.579450 9.377662 2.027222 144.151775 97.978570 89.437597 2.059031 5.122055 491850.316195 1.0 4.0
W W 5.530854 6.624992 1.983208 0.271792 140.174059 107.392585 1.356333 4.437591 691850.243962 1.0 4.0
S S 3.161402 8.093263 1.953140 4.586764 118.065466 58.809416 0.215367 4.299600 148811.243409 1.0 4.0
Se Se 3.938627 10.515924 2.415783 3.012583 22.400612 116.864517 0.151121 5.884241 112506.195626 1.0 4.0
Mo W 5.412298 8.647128 2.108665 51.177950 184.342860 201.281256 2.547743 2.492287 99996.913401 1.0 4.0
Mo S 3.627152 19.971375 7.585031 76.101931 3.317496 45.720328 0.947470 4.410425 150597.857716 1.0 4.0
Mo Se 6.196447 4.844134 14.362005 7.407221 0.058823 27.156223 0.976771 3.979186 786029.840651 1.0 4.0
W S 3.680136 11.163004 32.254117 110.019679 79.381335 138.340438 0.900750 8.875776 250600.809034 1.0 4.0
W Se 3.559392 20.638856 1.202717 20.478669 197.422484 10.005271 1.052738 3.815817 288321.561114 1.0 4.0
S Se 2.820092 7.491151 1.933323 141.532559 293.127817 90.470904 0.390492 4.170885 117688.987069 1.0 4.0
# Symmetric Atom Pair
W Mo 5.412298 8.647128 2.108665 51.177950 184.342860 201.281256 2.547743 2.492287 99996.913401 1.0 4.0
S Mo 3.627152 19.971375 7.585031 76.101931 3.317496 45.720328 0.947470 4.410425 150597.857716 1.0 4.0
Se Mo 6.196447 4.844134 14.362005 7.407221 0.058823 27.156223 0.976771 3.979186 786029.840651 1.0 4.0
S W 3.680136 11.163004 32.254117 110.019679 79.381335 138.340438 0.900750 8.875776 250600.809034 1.0 4.0
Se W 3.559392 20.638856 1.202717 20.478669 197.422484 10.005271 1.052738 3.815817 288321.561114 1.0 4.0
Se S 2.820092 7.491151 1.933323 141.532559 293.127817 90.470904 0.390492 4.170885 117688.987069 1.0 4.0
2 changes: 1 addition & 1 deletion src/INTERLAYER/pair_ilp_tmd.cpp
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Expand Up @@ -210,7 +210,7 @@ void PairILPTMD::calc_FRep(int eflag, int /* vflag */)
delki[1] = x[k][1] - x[i][1];
delki[2] = x[k][2] - x[i][2];
if (evflag)
ev_tally_xyz(k, j, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0],
ev_tally_xyz(k, i, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0],
delki[1], delki[2]);
}

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2 changes: 1 addition & 1 deletion src/INTERLAYER/pair_kolmogorov_crespi_full.cpp
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Expand Up @@ -590,7 +590,7 @@ void PairKolmogorovCrespiFull::calc_FRep(int eflag, int /* vflag */)
delki[1] = x[k][1] - x[i][1];
delki[2] = x[k][2] - x[i][2];
if (evflag)
ev_tally_xyz(k, j, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0],
ev_tally_xyz(k, i, nlocal, newton_pair, 0.0, 0.0, fk[0], fk[1], fk[2], delki[0],
delki[1], delki[2]);
}

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