Loading doc/src/pair_ilp_graphene_hbn.txt +18 −18 Original line number Diff line number Diff line Loading @@ -23,15 +23,15 @@ 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 * * ilp/graphene/hbn BNCH.ILP B N C pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.69498201415576216335 pair_coeff 2 2 coul/shield 0.69 pair_coeff 2 2 coul/shield 0.69 :pre [Description:] The {ilp/graphene/hbn} style computes the registry-dependent interlayer potential (RDILP) potential as described in "(Leven)"_#Leven and potential (ILP) potential as described in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2. The normals are calculated in the way as described in "(Kolmogorov)"_#Kolmogorov2. Loading Loading @@ -61,13 +61,13 @@ 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. NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal Materials are presented in "(Ouyang)"_#Ouyang1. These parameters provide a good description in both short- and long-range interaction regime, while the old ILP parameters published in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2 are only suitable for long-range interaction regime. This feature is essential for simulations in high-pressure regime (i.e., the interlayer distance smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -101,12 +101,12 @@ 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 "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 Loading @@ -121,5 +121,5 @@ units, if your simulation does not use {metal} units. :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. :link(Ouyang1) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018). doc/src/pair_kolmogorov_crespi_full.txt +18 −6 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre [Description:] The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi (KC) interaction potential as described in "(Kolmogorov)"_#Kolmogorov1. No simplification is made, Loading @@ -51,6 +51,15 @@ 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: A new set of parameters of KC potential for hydrocarbons (CH.KC) is presented in "(Ouyang)"_#Ouyang2. The parameters in CH.KC provides a good description in both short- and long-range interaction regime, while the original parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only suitable for long-range interaction regime. This feature is essential for simulations in high-pressure regime (i.e., the interlayer distance smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang2. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -83,11 +92,11 @@ units. [Related commands:] "pair_coeff"_pair_coeff.html "pair_none"_pair_none.html "pair_style hybrid/overlay"_pair_hybrid.html "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html "pair_coeff"_pair_coeff.html, "pair_none"_pair_none.html, "pair_style hybrid/overlay"_pair_hybrid.html, "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. [Default:] tap_flag = 0 Loading @@ -95,3 +104,6 @@ units. :link(Kolmogorov1) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) :link(Ouyang2) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018). potentials/BNCH.ILP 0 → 100644 +23 −0 Original line number Diff line number Diff line # Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions # # Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018). # # ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************ # beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut 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 B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0 N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0 H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 C N 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 N H 2.753464 8.226713 3.106390 0.8073613 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 1.5 # Symmetric part B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 N C 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 2.2 H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 2.2 H N 2.753464 8.226713 3.106390 0.8073614 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 2.2 potentials/CH.KC 0 → 100644 +9 −0 Original line number Diff line number Diff line # Refined parameters for Kolmogorov-Crespi Potential # # Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018). # # z0 C0 C2 C4 C delta lambda A S rcut C C 3.328819 21.847167 12.060173 4.711099 6.678908e-4 0.7718101 3.143921 12.660270 1.0 2.0 C H 3.156492 37.400478 8.3910462e-3 55.06177 5.176215e-5 0.4437309 2.508847 11.479055 1.0 1.5 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 H C 3.156492 37.400478 8.3910462e-3 55.06177 5.176215e-5 0.4437309 2.508847 11.479055 1.0 2.2 Loading
doc/src/pair_ilp_graphene_hbn.txt +18 −18 Original line number Diff line number Diff line Loading @@ -23,15 +23,15 @@ 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 * * ilp/graphene/hbn BNCH.ILP B N C pair_coeff 1 1 coul/shield 0.70 pair_coeff 1 2 coul/shield 0.69498201415576216335 pair_coeff 2 2 coul/shield 0.69 pair_coeff 2 2 coul/shield 0.69 :pre [Description:] The {ilp/graphene/hbn} style computes the registry-dependent interlayer potential (RDILP) potential as described in "(Leven)"_#Leven and potential (ILP) potential as described in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2. The normals are calculated in the way as described in "(Kolmogorov)"_#Kolmogorov2. Loading Loading @@ -61,13 +61,13 @@ 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. NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal Materials are presented in "(Ouyang)"_#Ouyang1. These parameters provide a good description in both short- and long-range interaction regime, while the old ILP parameters published in "(Leven)"_#Leven and "(Maaravi)"_#Maaravi2 are only suitable for long-range interaction regime. This feature is essential for simulations in high-pressure regime (i.e., the interlayer distance smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -101,12 +101,12 @@ 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 "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 Loading @@ -121,5 +121,5 @@ units, if your simulation does not use {metal} units. :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. :link(Ouyang1) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018).
doc/src/pair_kolmogorov_crespi_full.txt +18 −6 Original line number Diff line number Diff line Loading @@ -27,7 +27,7 @@ pair_coeff * * kolmogorov/crespi/full CC.KC C C :pre [Description:] The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi The {kolmogorov/crespi/full} style computes the Kolmogorov-Crespi (KC) interaction potential as described in "(Kolmogorov)"_#Kolmogorov1. No simplification is made, Loading @@ -51,6 +51,15 @@ 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: A new set of parameters of KC potential for hydrocarbons (CH.KC) is presented in "(Ouyang)"_#Ouyang2. The parameters in CH.KC provides a good description in both short- and long-range interaction regime, while the original parameters (CC.KC) published in "(Kolmogorov)"_#Kolmogorov1 are only suitable for long-range interaction regime. This feature is essential for simulations in high-pressure regime (i.e., the interlayer distance smaller than the equilibrium distance). The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang2. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. Loading Loading @@ -83,11 +92,11 @@ units. [Related commands:] "pair_coeff"_pair_coeff.html "pair_none"_pair_none.html "pair_style hybrid/overlay"_pair_hybrid.html "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html "pair_coeff"_pair_coeff.html, "pair_none"_pair_none.html, "pair_style hybrid/overlay"_pair_hybrid.html, "pair_style kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html, "pair_style ilp/graphene/hbn"_pair_ilp_graphene_hbn.html. [Default:] tap_flag = 0 Loading @@ -95,3 +104,6 @@ units. :link(Kolmogorov1) [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) :link(Ouyang2) [(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh, O. Hod, arXiv:1806.09555 (2018).
potentials/BNCH.ILP 0 → 100644 +23 −0 Original line number Diff line number Diff line # Interlayer Potential (ILP) for graphene/graphene, graphene/hBN and hBN/hBN junctions # # Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018). # # ----------------- Repulsion Potential ------------------++++++++++++++ Vdw Potential ++++++++++++++++************ # beta(A) alpha delta(A) epsilon(meV) C(meV) d sR reff(A) C6(meV*A^6) S rcut 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 B B 3.143737 9.825139 1.936405 2.7848400 14.495957 15.199263 0.7834022 3.682950 49.498013E3 1.0 2.0 N N 3.443196 7.084490 1.747349 2.9139991 46.508553 15.020370 0.8008370 3.551843 14.810151E3 1.0 2.0 H H 3.974540 6.53799 1.080633 0.6700556 0.8333833 15.022371 0.7490632 2.767223 1.6159581E3 1.0 1.2 C B 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 C N 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 B N 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 C H 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 1.5 B H 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 1.5 N H 2.753464 8.226713 3.106390 0.8073613 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 1.5 # Symmetric part B C 3.303662 10.54415 2.926741 16.719972 0.3571734 15.305254 0.7001581 3.097327 30.162869E3 1.0 2.0 N C 3.253564 8.825921 1.059550 18.344740 21.913573 15.000000 0.7234983 3.013117 19.063095E3 1.0 2.0 N B 3.295257 7.224311 2.872667 1.3715032 0.4347152 14.594578 0.8044028 3.765728 24.669996E3 1.0 2.0 H C 2.642950 12.91410 1.020257 0.9750012 25.340996 15.222927 0.8115998 3.887324 5.6874617E3 1.0 2.2 H B 2.718657 9.214551 3.273063 14.015714 14.760509 15.084752 0.7768383 3.640866 7.9642467E3 1.0 2.2 H N 2.753464 8.226713 3.106390 0.8073614 0.3944229 15.033188 0.7451414 2.733583 3.8461530E3 1.0 2.2
potentials/CH.KC 0 → 100644 +9 −0 Original line number Diff line number Diff line # Refined parameters for Kolmogorov-Crespi Potential # # Cite as Wengen Ouyang,Davide Mandelli, Michael Urbakh, Oded Hod, arXiv:1806.09555 (2018). # # z0 C0 C2 C4 C delta lambda A S rcut C C 3.328819 21.847167 12.060173 4.711099 6.678908e-4 0.7718101 3.143921 12.660270 1.0 2.0 C H 3.156492 37.400478 8.3910462e-3 55.06177 5.176215e-5 0.4437309 2.508847 11.479055 1.0 1.5 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 H C 3.156492 37.400478 8.3910462e-3 55.06177 5.176215e-5 0.4437309 2.508847 11.479055 1.0 2.2
