diff --git a/doc/src/Eqs/pair_ilp_graphene_hbn.jpg b/doc/src/Eqs/pair_ilp_graphene_hbn.jpg
new file mode 100644
index 0000000000000000000000000000000000000000..b28c0c6dc92c3fb7316ac941eba7bb1622495334
Binary files /dev/null and b/doc/src/Eqs/pair_ilp_graphene_hbn.jpg differ
diff --git a/doc/src/Eqs/pair_ilp_graphene_hbn.tex b/doc/src/Eqs/pair_ilp_graphene_hbn.tex
new file mode 100644
index 0000000000000000000000000000000000000000..47ce30ac7c9f130a4c4c777346690c0041b5a9fc
--- /dev/null
+++ b/doc/src/Eqs/pair_ilp_graphene_hbn.tex
@@ -0,0 +1,42 @@
+\documentclass[aps,pr,onecolumn,superscriptaddress,noshowpacs,a4paper,15pt]{revtex4}
+\pdfoutput=1
+\bibliographystyle{apsrev4}
+\usepackage{color}
+\usepackage{dcolumn} %Align table columns on decimal point
+\usepackage{amssymb}
+\usepackage{amsmath}
+\usepackage{amsthm}
+\usepackage{graphicx}
+\usepackage[pdftex]{hyperref}
+\hypersetup{colorlinks=true,citecolor=blue,linkcolor=red,urlcolor=blue}
+\usepackage[all]{hypcap}
+\newcommand{\red}{\color{red}}
+\newcommand{\blue}{\color{blue}}
+\definecolor{green}{rgb}{0,0.5,0}
+\newcommand{\green}{\color{green}}
+\newcommand{\white}{\color{white}}
+%\newcommand{\cite}[1]{\hspace{-1 ex} % \nocite{#1}\citenum{#1}}
+\thickmuskip=0.5\thickmuskip %shorter spaces in math
+%
+\begin{document}
+%
+\begingroup
+\Large
+\begin{eqnarray*}
+ E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\[15pt]
+ V_{ij} & = & {\rm Tap}(r_{ij})\left \{ e^{-\alpha (r_{ij}/\beta -1)}
+ \left [ \epsilon + f(\rho_{ij}) + f(\rho_{ji})\right ] -
+ \frac{1}{1+e^{-d\left [ \left ( r_{ij}/\left (s_R \cdot r^{eff} \right ) \right )-1 \right ]}}
+ \cdot \frac{C_6}{r^6_{ij}} \right \}\\[15pt]
+ \rho_{ij}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_i)^2 \\[15pt]
+ \rho_{ji}^2 & = & r_{ij}^2 - ({\bf r}_{ij} \cdot {\bf n}_j)^2 \\[15pt]
+ f(\rho) & = & C e^{ -( \rho / \delta )^2 }\\[15pt]
+ {\rm Tap}(r_{ij}) & = & 20\left ( \frac{r_{ij}}{R_{cut}} \right )^7 -
+ 70\left ( \frac{r_{ij}}{R_{cut}} \right )^6 +
+ 84\left ( \frac{r_{ij}}{R_{cut}} \right )^5 -
+ 35\left ( \frac{r_{ij}}{R_{cut}} \right )^4 + 1
+\end{eqnarray*}
+\endgroup
+%
+\end{document}
+%
diff --git a/doc/src/pair_ilp_graphene_hbn.txt b/doc/src/pair_ilp_graphene_hbn.txt
index 42a27aa2dd9592967e37a102edab205037f5446f..32fe002a306d508de4f3ad7b048df32218e7d856 100644
--- a/doc/src/pair_ilp_graphene_hbn.txt
+++ b/doc/src/pair_ilp_graphene_hbn.txt
@@ -30,12 +30,12 @@ pair_coeff 2 2 coul/shield 0.69
[Description:]
-The {ILP/graphene/hBN} style computes the registry-dependent interlayer
+The {ilp/graphene/hbn} style computes the registry-dependent interlayer
potential (RDILP) potential as described in "(Leven)"_#Leven and
"(Maaravi)"_#Maaravi2. The normals are calculated in the way as described
in "(Kolmogorov)"_#Kolmogorov2.
-:c,image(Eqs/pair_ilp_gr_hBN.jpg)
+:c,image(Eqs/pair_ilp_graphene_hbn.jpg)
Where Tap(r_ij) is the taper function which provides a continuous
cutoff (up to third derivative) for interatomic separations larger than
diff --git a/potentials/CC.KC-full b/potentials/CC.KC-full
new file mode 100644
index 0000000000000000000000000000000000000000..a3bf302fe097b94bf6d670f436b52e21c8c1f870
--- /dev/null
+++ b/potentials/CC.KC-full
@@ -0,0 +1,8 @@
+# Kolmogorov-Crespi Potential
+#
+# Cite as A.N. Kolmogorov & V. H. Crespi,
+# Registry-dependent interlayer potential for graphitic systems
+# Physical Review B 71, 235415 (2005)
+#
+# z0 C0 C2 C4 C delta lambda A S rcut
+C C 3.34 15.71 12.29 4.933 3.030 0.578 3.629 10.238 1.0 2.0
diff --git a/src/USER-MISC/pair_ilp_graphene_hbn.cpp b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
index a11b3b12516ce58f7268d327f25e39f7f9965714..02c33c7e86926d8581a513a267d81bce278475c1 100644
--- a/src/USER-MISC/pair_ilp_graphene_hbn.cpp
+++ b/src/USER-MISC/pair_ilp_graphene_hbn.cpp
@@ -321,9 +321,9 @@ void PairILPGrapheneHBN::calc_normal()
memory->destroy(dnormal);
memory->destroy(dnormdri);
nmax = atom->nmax;
- memory->create(normal,nmax,3,"ILP:normal");
- memory->create(dnormdri,3,3,nmax,"ILP:dnormdri");
- memory->create(dnormal,3,3,3,nmax,"ILP:dnormal");
+ memory->create(normal,nmax,3,"ILPGrapheneHBN:normal");
+ memory->create(dnormdri,3,3,nmax,"ILPGrapheneHBN:dnormdri");
+ memory->create(dnormal,3,3,3,nmax,"ILPGrapheneHBN:dnormal");
}
inum = list->inum;
@@ -667,10 +667,7 @@ void PairILPGrapheneHBN::init_style()
/* ----------------------------------------------------------------------
- create ILP neighbor list from main neighbor list
- ILP neighbor list stores neighbors of ghost atoms
- ILP_numneigh for calcualting normals and
- ILP_pair_numneigh for calculating force
+ create ILP neighbor list from main neighbor list to calcualte normals
------------------------------------------------------------------------- */
void PairILPGrapheneHBN::ILP_neigh()
@@ -687,8 +684,8 @@ void PairILPGrapheneHBN::ILP_neigh()
maxlocal = atom->nmax;
memory->destroy(ILP_numneigh);
memory->sfree(ILP_firstneigh);
- memory->create(ILP_numneigh,maxlocal,"ILP:numneigh");
- ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILP:firstneigh");
+ memory->create(ILP_numneigh,maxlocal,"ILPGrapheneHBN:numneigh");
+ ILP_firstneigh = (int **) memory->smalloc(maxlocal*sizeof(int *),"ILPGrapheneHBN:firstneigh");
}
allnum = list->inum + list->gnum;
@@ -730,6 +727,7 @@ void PairILPGrapheneHBN::ILP_neigh()
ILP_firstneigh[i] = neighptr;
ILP_numneigh[i] = n;
+ if (n > 3) error->all(FLERR,"There are too many neighbors for some atoms, please reduce the cutoff for normals");
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");
diff --git a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
index 2521748c69cfd034ab7dad3a94e687abdc8a003c..a7eebe0b3f3162a210b63ba4a11a6a9179749d55 100644
--- a/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
+++ b/src/USER-MISC/pair_kolmogorov_crespi_full.cpp
@@ -671,10 +671,7 @@ void PairKolmogorovCrespiFull::init_style()
/* ----------------------------------------------------------------------
- create KC neighbor list from main neighbor list
- KC neighbor list stores neighbors of ghost atoms
- KC_numneigh for calcualting normals and
- KC_pair_numneigh for calculating force
+ create neighbor list from main neighbor list for calculating the normals
------------------------------------------------------------------------- */
void PairKolmogorovCrespiFull::KC_neigh()
@@ -735,6 +732,7 @@ void PairKolmogorovCrespiFull::KC_neigh()
KC_firstneigh[i] = neighptr;
KC_numneigh[i] = n;
+ if (n > 3) error->all(FLERR,"There are too many neighbors for some atoms, please reduce the cutoff for normals");
ipage->vgot(n);
if (ipage->status())
error->one(FLERR,"Neighbor list overflow, boost neigh_modify one");