forked from lijiext/lammps
update formatting
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@ -38,7 +38,8 @@ charge and molecule ID information is included.
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Where Tap(r_ij) is the taper function which provides a continuous cutoff
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Where Tap(r_ij) is the taper function which provides a continuous cutoff
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(up to third derivative) for inter-atomic separations larger than r_c
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(up to third derivative) for inter-atomic separations larger than r_c
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"(Leven1)"_#Leven3, "(Leven2)"_#Leven4 and "(Maaravi)"_#Maaravi1. Here {lambda} is the shielding parameter that
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"(Leven1)"_#Leven3, "(Leven2)"_#Leven4 and "(Maaravi)"_#Maaravi1.
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Here {lambda} is the shielding parameter that
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eliminates the short-range singularity of the classical mono-polar
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eliminates the short-range singularity of the classical mono-polar
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electrostatic interaction expression "(Maaravi)"_#Maaravi1.
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electrostatic interaction expression "(Maaravi)"_#Maaravi1.
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@ -25,14 +25,15 @@ pair_coeff * * rebo CH.airebo NULL NULL C
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pair_coeff * * tersoff BNC.tersoff B N NULL
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pair_coeff * * tersoff BNC.tersoff B N NULL
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pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C
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pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C
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pair_coeff 1 1 coul/shield 0.70
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pair_coeff 1 1 coul/shield 0.70
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pair_coeff 1 2 coul/shield 0.69498201415576216335
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pair_coeff 1 2 coul/shield 0.695
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pair_coeff 2 2 coul/shield 0.69 :pre
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pair_coeff 2 2 coul/shield 0.69 :pre
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[Description:]
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[Description:]
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The {ilp/graphene/hbn} style computes the registry-dependent interlayer
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The {ilp/graphene/hbn} style computes the registry-dependent interlayer
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potential (ILP) potential as described in "(Leven1)"_#Leven1, "(Leven2)"_#Leven2 and
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potential (ILP) potential as described in "(Leven1)"_#Leven1,
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"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
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"(Leven2)"_#Leven2 and "(Maaravi)"_#Maaravi2.
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The normals are calculated in the way as described
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in "(Kolmogorov)"_#Kolmogorov2.
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in "(Kolmogorov)"_#Kolmogorov2.
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:c,image(Eqs/pair_ilp_graphene_hbn.jpg)
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:c,image(Eqs/pair_ilp_graphene_hbn.jpg)
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@ -62,12 +63,15 @@ NOTE: The parameters presented in the parameter file (e.g. BNCH.ILP),
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are fitted with taper function by setting the cutoff equal to 16.0
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are fitted with taper function by setting the cutoff equal to 16.0
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Angstrom. Using different cutoff or taper function should be careful.
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Angstrom. Using different cutoff or taper function should be careful.
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NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal Materials are presented in "(Ouyang)"_#Ouyang.
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NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal
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These parameters provide a good description in both short- and long-range interaction regimes.
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Materials are presented in "(Ouyang)"_#Ouyang. These parameters provide
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While the old ILP parameters published in "(Leven2)"_#Leven2 and "(Maaravi)"_#Maaravi2 are
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a good description in both short- and long-range interaction regimes.
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only suitable for long-range interaction regime. This feature is essential for simulations
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While the old ILP parameters published in "(Leven2)"_#Leven2 and
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in high pressure regime (i.e., the interlayer distance is smaller than the equilibrium distance).
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"(Maaravi)"_#Maaravi2 are only suitable for long-range interaction
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The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang.
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regime. This feature is essential for simulations in high pressure
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regime (i.e., the interlayer distance is smaller than the equilibrium
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distance). The benchmark tests and comparison of these parameters can
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be found in "(Ouyang)"_#Ouyang.
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This potential must be used in combination with hybrid/overlay.
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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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Other interactions can be set to zero using pair_style {none}.
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@ -53,15 +53,17 @@ and {rcut} are included in the parameter file. {S} is designed to
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facilitate scaling of energies. {rcut} is designed to build the neighbor
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facilitate scaling of energies. {rcut} is designed to build the neighbor
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list for calculating the normals for each atom pair.
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list for calculating the normals for each atom pair.
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NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC (without the taper function)
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NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC
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and CH_taper.KC (with the taper function) are presented in "(Ouyang)"_#Ouyang1.
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(without the taper function) and CH_taper.KC (with the taper function)
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The energy for the KC potential with the taper function goes continuously to zero at the cutoff.
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are presented in "(Ouyang)"_#Ouyang1. The energy for the KC potential
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The parameters in both CH.KC and CH_taper.KC provide a good description in
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with the taper function goes continuously to zero at the cutoff. The
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both short- and long-range interaction regimes. While the original parameters (CC.KC)
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parameters in both CH.KC and CH_taper.KC provide a good description in
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published in "(Kolmogorov)"_#Kolmogorov1 are only suitable for long-range interaction regime.
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both short- and long-range interaction regimes. While the original
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This feature is essential for simulations in high pressure regime
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parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only
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(i.e., the interlayer distance is smaller than the equilibrium distance).
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suitable for long-range interaction regime. This feature is essential
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The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1.
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for simulations in high pressure regime (i.e., the interlayer distance
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is smaller than the equilibrium distance). The benchmark tests and
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comparison of these parameters can be found in "(Ouyang)"_#Ouyang1.
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This potential must be used in combination with hybrid/overlay.
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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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Other interactions can be set to zero using pair_style {none}.
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@ -109,4 +111,4 @@ units.
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[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
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[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
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:link(Ouyang1)
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:link(Ouyang1)
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[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
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[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).
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