forked from lijiext/lammps
New paramteters for potential #839
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@ -23,15 +23,15 @@ pair_coeff * * ilp/graphene/hbn BNCH.ILP B N C :pre
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pair_style hybrid/overlay rebo tersoff ilp/graphene/hbn 16.0 coul/shield 16.0
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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 * * ilp/graphene/hbn BNCH.ILP B N C :pre
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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 2 coul/shield 0.69498201415576216335
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pair_coeff 2 2 coul/shield 0.69
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pair_coeff 2 2 coul/shield 0.69 :pre
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[Description:]
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The {ilp/graphene/hbn} style computes the registry-dependent interlayer
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potential (RDILP) potential as described in "(Leven)"_#Leven and
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potential (ILP) potential as described in "(Leven)"_#Leven and
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"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
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in "(Kolmogorov)"_#Kolmogorov2.
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@ -61,13 +61,11 @@ 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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Angstrom. Using different cutoff or taper function should be careful.
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NOTE: Two parameter files (BNCH.ILP and BNCH-old.ILP) are presented,
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BNCH-old.ILP contains the parameters published in "(Leven)"_#Leven and
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"(Maaravi)"_#Maaravi2, which is only suitable for long-range
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interaction. The parameters in BNCH.ILP provides a good description both
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for short- and long-range interaction. This is useful for simulations in
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the high pressure (small interlayer distances) regime. The comparison of
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two sets of parameters can be found in "(Ouyang)"_#Ouyang.
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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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These parameters provide a good description in both short- and long-range interaction regime.
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While the old ILP parameters published in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2 are only suitable for long-range interaction regime.
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This feature is essential for simulations in high pressure regime (i.e., interlayer distance smaller than the equilibrium distance).
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The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang.
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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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@ -101,12 +99,12 @@ units, if your simulation does not use {metal} units.
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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 pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html
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"pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html
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"pair_style pair_coul_shield"_pair_coul_shield.html
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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 pair_kolmogorov_crespi_z"_pair_kolmogorov_crespi_z.html,
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"pair_style pair_kolmogorov_crespi_full"_pair_kolmogorov_crespi_full.html,
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"pair_style pair_coul_shield"_pair_coul_shield.html.
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[Default:] tap_flag = 1
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@ -122,4 +120,4 @@ units, if your simulation does not use {metal} units.
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[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
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:link(Ouyang)
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[(Ouyang)] W. Ouyang, D. Mandelli, O. Hod, M. Urbakh, In preparation.
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[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018).
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@ -27,7 +27,7 @@ pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre
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[Description:]
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The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi
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The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi (KC)
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interaction potential as described in "(Kolmogorov)"_#Kolmogorov1.
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No simplification is made,
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@ -51,6 +51,12 @@ 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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list for calculating the normals for each atom pair.
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NOTE: A new set of parameters of KC potential for hydrocarbons (CH.KC) is presented in "(Ouyang)"_#Ouyang.
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The parameters in CH.KC provides a good description in both short- and long-range interaction regime.
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While the original parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only suitable for long-range interaction regime.
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This feature is essential for simulations in high pressure regime (i.e., interlayer distance smaller than the equilibrium distance).
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The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang.
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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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@ -83,11 +89,11 @@ units.
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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 kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html
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"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html
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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 kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
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"pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html.
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[Default:] tap_flag = 0
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@ -95,3 +101,6 @@ units.
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:link(Kolmogorov1)
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[(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005)
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:link(Ouyang)
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[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018).
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@ -0,0 +1,23 @@
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# Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions
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#
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# Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
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#
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# ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************
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# beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut
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C C 3.205843 7.511126 1.235334 1.528338E-5 37.530428 15.499947 0.7954443 3.681440 25.714535E3 1.0 2.0
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B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0
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N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0
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H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2
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C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0
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C N 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0
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B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0
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C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5
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B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5
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N H 2.753464 8.226713 3.106390 0.8073613 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 1.5
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# Symmetric part
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B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0
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N C 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0
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N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0
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H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 2.2
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H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 2.2
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H N 2.753464 8.226713 3.106390 0.8073614 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 2.2
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@ -0,0 +1,8 @@
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# Refined parameters for Kolmogorov-Crespi Potential
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#
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# Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018).
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#
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# z0 C0 C2 C4 C delta lambda A S rcut
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C C 3.328819 21.847167 12.060173 4.711099 6.678908e-4 0.7718101 3.143921 12.660270 1.0 2.0
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C H 3.156492 37.400478 8.3910462e-3 55.06177 5.176215e-5 0.4437309 2.508847 11.479055 1.0 1.5
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H H 2.218816 4.5283006e-5 4.8685736e-5 2.027741 1.193945 0.8968523 0.238105 9.2194017e-5 1.0 1.2
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