Loading doc/src/pair_ilp_graphene_hbn.txt +6 −4 Original line number Diff line number Diff line Loading @@ -61,10 +61,12 @@ 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 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., interlayer distance smaller than the equilibrium distance). 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. Loading doc/src/pair_kolmogorov_crespi_full.txt +7 −4 Original line number Diff line number Diff line Loading @@ -51,10 +51,13 @@ 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., interlayer distance smaller than the equilibrium distance). 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. Loading Loading
doc/src/pair_ilp_graphene_hbn.txt +6 −4 Original line number Diff line number Diff line Loading @@ -61,10 +61,12 @@ 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 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., interlayer distance smaller than the equilibrium distance). 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. Loading
doc/src/pair_kolmogorov_crespi_full.txt +7 −4 Original line number Diff line number Diff line Loading @@ -51,10 +51,13 @@ 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., interlayer distance smaller than the equilibrium distance). 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. Loading
