From 36c5fb2ec62554996193c6351449feba4e230b33 Mon Sep 17 00:00:00 2001 From: Axel Kohlmeyer Date: Mon, 24 Sep 2018 10:33:26 -0400 Subject: [PATCH] update formatting --- doc/src/pair_coul_shield.txt | 3 ++- doc/src/pair_ilp_graphene_hbn.txt | 22 +++++++++++++--------- doc/src/pair_kolmogorov_crespi_full.txt | 22 ++++++++++++---------- 3 files changed, 27 insertions(+), 20 deletions(-) diff --git a/doc/src/pair_coul_shield.txt b/doc/src/pair_coul_shield.txt index 8b88d07ece..df04e76de9 100644 --- a/doc/src/pair_coul_shield.txt +++ b/doc/src/pair_coul_shield.txt @@ -38,7 +38,8 @@ charge and molecule ID information is included. Where Tap(r_ij) is the taper function which provides a continuous cutoff (up to third derivative) for inter-atomic separations larger than r_c -"(Leven1)"_#Leven3, "(Leven2)"_#Leven4 and "(Maaravi)"_#Maaravi1. Here {lambda} is the shielding parameter that +"(Leven1)"_#Leven3, "(Leven2)"_#Leven4 and "(Maaravi)"_#Maaravi1. +Here {lambda} is the shielding parameter that eliminates the short-range singularity of the classical mono-polar electrostatic interaction expression "(Maaravi)"_#Maaravi1. diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt index b7d1c2cdb1..f048b16ccf 100644 --- a/doc/src/pair_ilp_graphene_hbn.txt +++ b/doc/src/pair_ilp_graphene_hbn.txt @@ -25,14 +25,15 @@ 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 pair_coeff 1 1 coul/shield 0.70 -pair_coeff 1 2 coul/shield 0.69498201415576216335 +pair_coeff 1 2 coul/shield 0.695 pair_coeff 2 2 coul/shield 0.69 :pre [Description:] The {ilp/graphene/hbn} style computes the registry-dependent interlayer -potential (ILP) potential as described in "(Leven1)"_#Leven1, "(Leven2)"_#Leven2 and -"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described +potential (ILP) potential as described in "(Leven1)"_#Leven1, +"(Leven2)"_#Leven2 and "(Maaravi)"_#Maaravi2. +The normals are calculated in the way as described in "(Kolmogorov)"_#Kolmogorov2. :c,image(Eqs/pair_ilp_graphene_hbn.jpg) @@ -62,12 +63,15 @@ 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)"_#Ouyang. -These parameters provide a good description in both short- and long-range interaction regimes. -While the old ILP parameters published in "(Leven2)"_#Leven2 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 is smaller than the equilibrium distance). -The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang. +NOTE: Two new sets of parameters of ILP for two-dimensional hexagonal +Materials are presented in "(Ouyang)"_#Ouyang. These parameters provide +a good description in both short- and long-range interaction regimes. +While the old ILP parameters published in "(Leven2)"_#Leven2 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 is smaller than the equilibrium +distance). The benchmark tests and comparison of these parameters can +be found in "(Ouyang)"_#Ouyang. This potential must be used in combination with hybrid/overlay. Other interactions can be set to zero using pair_style {none}. diff --git a/doc/src/pair_kolmogorov_crespi_full.txt b/doc/src/pair_kolmogorov_crespi_full.txt index 1fe87dd7ee..df9a9696be 100644 --- a/doc/src/pair_kolmogorov_crespi_full.txt +++ b/doc/src/pair_kolmogorov_crespi_full.txt @@ -53,15 +53,17 @@ 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: Two new sets of parameters of KC potential for hydrocarbons, CH.KC (without the taper function) -and CH_taper.KC (with the taper function) are presented in "(Ouyang)"_#Ouyang1. -The energy for the KC potential with the taper function goes continuously to zero at the cutoff. -The parameters in both CH.KC and CH_taper.KC provide a good description in -both short- and long-range interaction regimes. 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 is smaller than the equilibrium distance). -The benchmark tests and comparison of these parameters can be found in "(Ouyang)"_#Ouyang1. +NOTE: Two new sets of parameters of KC potential for hydrocarbons, CH.KC +(without the taper function) and CH_taper.KC (with the taper function) +are presented in "(Ouyang)"_#Ouyang1. The energy for the KC potential +with the taper function goes continuously to zero at the cutoff. The +parameters in both CH.KC and CH_taper.KC provide a good description in +both short- and long-range interaction regimes. 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 +is 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}. @@ -109,4 +111,4 @@ units. [(Kolmogorov)] A. N. Kolmogorov, V. H. Crespi, Phys. Rev. B 71, 235415 (2005) :link(Ouyang1) -[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018). \ No newline at end of file +[(Ouyang)] W. Ouyang, D. Mandelli, M. Urbakh and O. Hod, Nano Lett. 18, 6009-6016 (2018).