Commit a1b40b90 authored by Jaap Kroes's avatar Jaap Kroes
Browse files

Added Kolmogorov-Crespi potential

parent 49e83b43
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+12 −0
Original line number Diff line number Diff line
\documentclass[12pt]{article}

\begin{document}

\begin{eqnarray*}
  E & = & \frac{1}{2} \sum_i \sum_{j \neq i} V_{ij} \\
  V_{ij} & = & e^{-\lambda(r_{ij} -z_0}) \left[ C + f(\rho_{ij}) + f(\rho_{ji}) - A \left( \frac{r_{ij}}{z_0}\right)^{-6}\right] \\
  \rho_{ij}^2 & = & x_{ij}^2 + y_{ij}^2 \\
  f(\rho) & = &  e^{-(\rho/\delta)^2} \sum_{n=0}^2 C_{2n} { \rho/\delta }^{2n}
\end{eqnarray*}

\end{document}
+55 −0
Original line number Diff line number Diff line
"LAMMPS WWW Site"_lws - "LAMMPS Documentation"_ld - "LAMMPS Commands"_lc :c

:link(lws,http://lammps.sandia.gov)
:link(ld,Manual.html)
:link(lc,Section_commands.html#comm)

:line

pair_style kolmogorov/crespi/z command :h3

[Syntax:]

pair_style kolmogorov/crespi/z cutoff :pre

[Examples:]

pair_style hybrid/overlay kolmogorov/crespi/z 20.0
pair_coeff * * none
pair_coeff 1 2 kolmogorov/crespi/z  CC.KC   C C :pre

pair_style hybrid/overlay rebo kolmogorov/crespi/z 14.0
pair_coeff * * rebo                 CH.airebo  C C
pair_coeff 1 2 kolmogorov/crespi/z  CC.KC      C C :pre

[Description:]

The {kolmogorov/crespi/z} style computes the Kolmogorov-Crespi interaction potential as 
described in "(KC)"_#KC. An important simplification is made, which is to 
take all normals along the z-axis. 

:c,image(Eqs/pair_kolmogorov_crespi_z.jpg)

The parameter file (e.g. CC.KC), is intended for use with metal 
"units"_units.html, with energies in meV.

This potential must be used in combination with hybrid/overlay.
Other interactions can be set to zero using pair_style {none}.

[Restrictions:]

This fix is part of the USER-MISC package.  It is only enabled if
LAMMPS was built with that package.  See the "Making
LAMMPS"_Section_start.html#start_3 section for more info.

[Related commands:]

"pair_coeff"_pair_coeff.html
"pair_none"_pair_none.html

[Default:] none

:line

:link(KC)
[(KC)] Kolmogorov, Crespi, Phys. Rev. B 71, 235415 (2005)
+1 −0
Original line number Diff line number Diff line
@@ -39,6 +39,7 @@ Pair Styles :h1
   pair_hbond_dreiding
   pair_hybrid
   pair_kim
   pair_kolmogorov_crespi_z
   pair_lcbop
   pair_line_lj
   pair_list
+266 −0
Original line number Diff line number Diff line
info: xyz2data 18:31, Mon 27-02-2017
256 atoms
2  atom types

   0.00000000  17.04000000 xlo xhi
   0.00000000  19.67609717 ylo yhi
 -20.00000000  40.00000000 zlo zhi

Atoms

  1 1   0.00000000   0.00000000   0.00000000
  2 1   1.42000000   0.00000000   0.00000000
  3 2   1.42000000   0.00000000   3.30000000
  4 2   2.84000000   0.00000000   3.30000000
  5 1   2.13000000   1.22975607   0.00000000
  6 1   3.55000000   1.22975607   0.00000000
  7 2   3.55000000   1.22975607   3.30000000
  8 2   4.97000000   1.22975607   3.30000000
  9 1   0.00000000   2.45951215   0.00000000
 10 1   1.42000000   2.45951215   0.00000000
 11 2   1.42000000   2.45951215   3.30000000
 12 2   2.84000000   2.45951215   3.30000000
 13 1   2.13000000   3.68926822   0.00000000
 14 1   3.55000000   3.68926822   0.00000000
 15 2   3.55000000   3.68926822   3.30000000
 16 2   4.97000000   3.68926822   3.30000000
 17 1   0.00000000   4.91902429   0.00000000
 18 1   1.42000000   4.91902429   0.00000000
 19 2   1.42000000   4.91902429   3.30000000
 20 2   2.84000000   4.91902429   3.30000000
 21 1   2.13000000   6.14878037   0.00000000
 22 1   3.55000000   6.14878037   0.00000000
 23 2   3.55000000   6.14878037   3.30000000
 24 2   4.97000000   6.14878037   3.30000000
 25 1   0.00000000   7.37853644   0.00000000
 26 1   1.42000000   7.37853644   0.00000000
 27 2   1.42000000   7.37853644   3.30000000
 28 2   2.84000000   7.37853644   3.30000000
 29 1   2.13000000   8.60829251   0.00000000
 30 1   3.55000000   8.60829251   0.00000000
 31 2   3.55000000   8.60829251   3.30000000
 32 2   4.97000000   8.60829251   3.30000000
 33 1   0.00000000   9.83804859   0.00000000
 34 1   1.42000000   9.83804859   0.00000000
 35 2   1.42000000   9.83804859   3.30000000
 36 2   2.84000000   9.83804859   3.30000000
 37 1   2.13000000  11.06780466   0.00000000
 38 1   3.55000000  11.06780466   0.00000000
 39 2   3.55000000  11.06780466   3.30000000
 40 2   4.97000000  11.06780466   3.30000000
 41 1   0.00000000  12.29756073   0.00000000
 42 1   1.42000000  12.29756073   0.00000000
 43 2   1.42000000  12.29756073   3.30000000
 44 2   2.84000000  12.29756073   3.30000000
 45 1   2.13000000  13.52731681   0.00000000
 46 1   3.55000000  13.52731681   0.00000000
 47 2   3.55000000  13.52731681   3.30000000
 48 2   4.97000000  13.52731681   3.30000000
 49 1   0.00000000  14.75707288   0.00000000
 50 1   1.42000000  14.75707288   0.00000000
 51 2   1.42000000  14.75707288   3.30000000
 52 2   2.84000000  14.75707288   3.30000000
 53 1   2.13000000  15.98682895   0.00000000
 54 1   3.55000000  15.98682895   0.00000000
 55 2   3.55000000  15.98682895   3.30000000
 56 2   4.97000000  15.98682895   3.30000000
 57 1   0.00000000  17.21658503   0.00000000
 58 1   1.42000000  17.21658503   0.00000000
 59 2   1.42000000  17.21658503   3.30000000
 60 2   2.84000000  17.21658503   3.30000000
 61 1   2.13000000  18.44634110   0.00000000
 62 1   3.55000000  18.44634110   0.00000000
 63 2   3.55000000  18.44634110   3.30000000
 64 2   4.97000000  18.44634110   3.30000000
 65 1   4.26000000   0.00000000   0.00000000
 66 1   5.68000000   0.00000000   0.00000000
 67 2   5.68000000   0.00000000   3.30000000
 68 2   7.10000000   0.00000000   3.30000000
 69 1   6.39000000   1.22975607   0.00000000
 70 1   7.81000000   1.22975607   0.00000000
 71 2   7.81000000   1.22975607   3.30000000
 72 2   9.23000000   1.22975607   3.30000000
 73 1   4.26000000   2.45951215   0.00000000
 74 1   5.68000000   2.45951215   0.00000000
 75 2   5.68000000   2.45951215   3.30000000
 76 2   7.10000000   2.45951215   3.30000000
 77 1   6.39000000   3.68926822   0.00000000
 78 1   7.81000000   3.68926822   0.00000000
 79 2   7.81000000   3.68926822   3.30000000
 80 2   9.23000000   3.68926822   3.30000000
 81 1   4.26000000   4.91902429   0.00000000
 82 1   5.68000000   4.91902429   0.00000000
 83 2   5.68000000   4.91902429   3.30000000
 84 2   7.10000000   4.91902429   3.30000000
 85 1   6.39000000   6.14878037   0.00000000
 86 1   7.81000000   6.14878037   0.00000000
 87 2   7.81000000   6.14878037   3.30000000
 88 2   9.23000000   6.14878037   3.30000000
 89 1   4.26000000   7.37853644   0.00000000
 90 1   5.68000000   7.37853644   0.00000000
 91 2   5.68000000   7.37853644   3.30000000
 92 2   7.10000000   7.37853644   3.30000000
 93 1   6.39000000   8.60829251   0.00000000
 94 1   7.81000000   8.60829251   0.00000000
 95 2   7.81000000   8.60829251   3.30000000
 96 2   9.23000000   8.60829251   3.30000000
 97 1   4.26000000   9.83804859   0.00000000
 98 1   5.68000000   9.83804859   0.00000000
 99 2   5.68000000   9.83804859   3.30000000
100 2   7.10000000   9.83804859   3.30000000
101 1   6.39000000  11.06780466   0.00000000
102 1   7.81000000  11.06780466   0.00000000
103 2   7.81000000  11.06780466   3.30000000
104 2   9.23000000  11.06780466   3.30000000
105 1   4.26000000  12.29756073   0.00000000
106 1   5.68000000  12.29756073   0.00000000
107 2   5.68000000  12.29756073   3.30000000
108 2   7.10000000  12.29756073   3.30000000
109 1   6.39000000  13.52731681   0.00000000
110 1   7.81000000  13.52731681   0.00000000
111 2   7.81000000  13.52731681   3.30000000
112 2   9.23000000  13.52731681   3.30000000
113 1   4.26000000  14.75707288   0.00000000
114 1   5.68000000  14.75707288   0.00000000
115 2   5.68000000  14.75707288   3.30000000
116 2   7.10000000  14.75707288   3.30000000
117 1   6.39000000  15.98682895   0.00000000
118 1   7.81000000  15.98682895   0.00000000
119 2   7.81000000  15.98682895   3.30000000
120 2   9.23000000  15.98682895   3.30000000
121 1   4.26000000  17.21658503   0.00000000
122 1   5.68000000  17.21658503   0.00000000
123 2   5.68000000  17.21658503   3.30000000
124 2   7.10000000  17.21658503   3.30000000
125 1   6.39000000  18.44634110   0.00000000
126 1   7.81000000  18.44634110   0.00000000
127 2   7.81000000  18.44634110   3.30000000
128 2   9.23000000  18.44634110   3.30000000
129 1   8.52000000   0.00000000   0.00000000
130 1   9.94000000   0.00000000   0.00000000
131 2   9.94000000   0.00000000   3.30000000
132 2  11.36000000   0.00000000   3.30000000
133 1  10.65000000   1.22975607   0.00000000
134 1  12.07000000   1.22975607   0.00000000
135 2  12.07000000   1.22975607   3.30000000
136 2  13.49000000   1.22975607   3.30000000
137 1   8.52000000   2.45951215   0.00000000
138 1   9.94000000   2.45951215   0.00000000
139 2   9.94000000   2.45951215   3.30000000
140 2  11.36000000   2.45951215   3.30000000
141 1  10.65000000   3.68926822   0.00000000
142 1  12.07000000   3.68926822   0.00000000
143 2  12.07000000   3.68926822   3.30000000
144 2  13.49000000   3.68926822   3.30000000
145 1   8.52000000   4.91902429   0.00000000
146 1   9.94000000   4.91902429   0.00000000
147 2   9.94000000   4.91902429   3.30000000
148 2  11.36000000   4.91902429   3.30000000
149 1  10.65000000   6.14878037   0.00000000
150 1  12.07000000   6.14878037   0.00000000
151 2  12.07000000   6.14878037   3.30000000
152 2  13.49000000   6.14878037   3.30000000
153 1   8.52000000   7.37853644   0.00000000
154 1   9.94000000   7.37853644   0.00000000
155 2   9.94000000   7.37853644   3.30000000
156 2  11.36000000   7.37853644   3.30000000
157 1  10.65000000   8.60829251   0.00000000
158 1  12.07000000   8.60829251   0.00000000
159 2  12.07000000   8.60829251   3.30000000
160 2  13.49000000   8.60829251   3.30000000
161 1   8.52000000   9.83804859   0.00000000
162 1   9.94000000   9.83804859   0.00000000
163 2   9.94000000   9.83804859   3.30000000
164 2  11.36000000   9.83804859   3.30000000
165 1  10.65000000  11.06780466   0.00000000
166 1  12.07000000  11.06780466   0.00000000
167 2  12.07000000  11.06780466   3.30000000
168 2  13.49000000  11.06780466   3.30000000
169 1   8.52000000  12.29756073   0.00000000
170 1   9.94000000  12.29756073   0.00000000
171 2   9.94000000  12.29756073   3.30000000
172 2  11.36000000  12.29756073   3.30000000
173 1  10.65000000  13.52731681   0.00000000
174 1  12.07000000  13.52731681   0.00000000
175 2  12.07000000  13.52731681   3.30000000
176 2  13.49000000  13.52731681   3.30000000
177 1   8.52000000  14.75707288   0.00000000
178 1   9.94000000  14.75707288   0.00000000
179 2   9.94000000  14.75707288   3.30000000
180 2  11.36000000  14.75707288   3.30000000
181 1  10.65000000  15.98682895   0.00000000
182 1  12.07000000  15.98682895   0.00000000
183 2  12.07000000  15.98682895   3.30000000
184 2  13.49000000  15.98682895   3.30000000
185 1   8.52000000  17.21658503   0.00000000
186 1   9.94000000  17.21658503   0.00000000
187 2   9.94000000  17.21658503   3.30000000
188 2  11.36000000  17.21658503   3.30000000
189 1  10.65000000  18.44634110   0.00000000
190 1  12.07000000  18.44634110   0.00000000
191 2  12.07000000  18.44634110   3.30000000
192 2  13.49000000  18.44634110   3.30000000
193 1  12.78000000   0.00000000   0.00000000
194 1  14.20000000   0.00000000   0.00000000
195 2  14.20000000   0.00000000   3.30000000
196 2  15.62000000   0.00000000   3.30000000
197 1  14.91000000   1.22975607   0.00000000
198 1  16.33000000   1.22975607   0.00000000
199 2  16.33000000   1.22975607   3.30000000
200 2  17.75000000   1.22975607   3.30000000
201 1  12.78000000   2.45951215   0.00000000
202 1  14.20000000   2.45951215   0.00000000
203 2  14.20000000   2.45951215   3.30000000
204 2  15.62000000   2.45951215   3.30000000
205 1  14.91000000   3.68926822   0.00000000
206 1  16.33000000   3.68926822   0.00000000
207 2  16.33000000   3.68926822   3.30000000
208 2  17.75000000   3.68926822   3.30000000
209 1  12.78000000   4.91902429   0.00000000
210 1  14.20000000   4.91902429   0.00000000
211 2  14.20000000   4.91902429   3.30000000
212 2  15.62000000   4.91902429   3.30000000
213 1  14.91000000   6.14878037   0.00000000
214 1  16.33000000   6.14878037   0.00000000
215 2  16.33000000   6.14878037   3.30000000
216 2  17.75000000   6.14878037   3.30000000
217 1  12.78000000   7.37853644   0.00000000
218 1  14.20000000   7.37853644   0.00000000
219 2  14.20000000   7.37853644   3.30000000
220 2  15.62000000   7.37853644   3.30000000
221 1  14.91000000   8.60829251   0.00000000
222 1  16.33000000   8.60829251   0.00000000
223 2  16.33000000   8.60829251   3.30000000
224 2  17.75000000   8.60829251   3.30000000
225 1  12.78000000   9.83804859   0.00000000
226 1  14.20000000   9.83804859   0.00000000
227 2  14.20000000   9.83804859   3.30000000
228 2  15.62000000   9.83804859   3.30000000
229 1  14.91000000  11.06780466   0.00000000
230 1  16.33000000  11.06780466   0.00000000
231 2  16.33000000  11.06780466   3.30000000
232 2  17.75000000  11.06780466   3.30000000
233 1  12.78000000  12.29756073   0.00000000
234 1  14.20000000  12.29756073   0.00000000
235 2  14.20000000  12.29756073   3.30000000
236 2  15.62000000  12.29756073   3.30000000
237 1  14.91000000  13.52731681   0.00000000
238 1  16.33000000  13.52731681   0.00000000
239 2  16.33000000  13.52731681   3.30000000
240 2  17.75000000  13.52731681   3.30000000
241 1  12.78000000  14.75707288   0.00000000
242 1  14.20000000  14.75707288   0.00000000
243 2  14.20000000  14.75707288   3.30000000
244 2  15.62000000  14.75707288   3.30000000
245 1  14.91000000  15.98682895   0.00000000
246 1  16.33000000  15.98682895   0.00000000
247 2  16.33000000  15.98682895   3.30000000
248 2  17.75000000  15.98682895   3.30000000
249 1  12.78000000  17.21658503   0.00000000
250 1  14.20000000  17.21658503   0.00000000
251 2  14.20000000  17.21658503   3.30000000
252 2  15.62000000  17.21658503   3.30000000
253 1  14.91000000  18.44634110   0.00000000
254 1  16.33000000  18.44634110   0.00000000
255 2  16.33000000  18.44634110   3.30000000
256 2  17.75000000  18.44634110   3.30000000
+139 −0
Original line number Diff line number Diff line
info: xyz2data 11:52, Tue 28-02-2017
129 atoms
2  atom types

   0.00000000  17.04000000 xlo xhi
   0.00000000  19.67609717 ylo yhi
 -10.00000000  40.00000000 zlo zhi

Atoms

  1 1   0.00000000   0.00000000   0.00000000
  2 1   1.42000000   0.00000000   0.00000000
  3 1   2.13000000   1.22975607   0.00000000
  4 1   3.55000000   1.22975607   0.00000000
  5 1   0.00000000   2.45951215   0.00000000
  6 1   1.42000000   2.45951215   0.00000000
  7 1   2.13000000   3.68926822   0.00000000
  8 1   3.55000000   3.68926822   0.00000000
  9 1   0.00000000   4.91902429   0.00000000
 10 1   1.42000000   4.91902429   0.00000000
 11 1   2.13000000   6.14878037   0.00000000
 12 1   3.55000000   6.14878037   0.00000000
 13 1   0.00000000   7.37853644   0.00000000
 14 1   1.42000000   7.37853644   0.00000000
 15 1   2.13000000   8.60829251   0.00000000
 16 1   3.55000000   8.60829251   0.00000000
 17 1   0.00000000   9.83804859   0.00000000
 18 1   1.42000000   9.83804859   0.00000000
 19 1   2.13000000  11.06780466   0.00000000
 20 1   3.55000000  11.06780466   0.00000000
 21 1   0.00000000  12.29756073   0.00000000
 22 1   1.42000000  12.29756073   0.00000000
 23 1   2.13000000  13.52731681   0.00000000
 24 1   3.55000000  13.52731681   0.00000000
 25 1   0.00000000  14.75707288   0.00000000
 26 1   1.42000000  14.75707288   0.00000000
 27 1   2.13000000  15.98682895   0.00000000
 28 1   3.55000000  15.98682895   0.00000000
 29 1   0.00000000  17.21658503   0.00000000
 30 1   1.42000000  17.21658503   0.00000000
 31 1   2.13000000  18.44634110   0.00000000
 32 1   3.55000000  18.44634110   0.00000000
 33 1   4.26000000   0.00000000   0.00000000
 34 1   5.68000000   0.00000000   0.00000000
 35 1   6.39000000   1.22975607   0.00000000
 36 1   7.81000000   1.22975607   0.00000000
 37 1   4.26000000   2.45951215   0.00000000
 38 1   5.68000000   2.45951215   0.00000000
 39 1   6.39000000   3.68926822   0.00000000
 40 1   7.81000000   3.68926822   0.00000000
 41 1   4.26000000   4.91902429   0.00000000
 42 1   5.68000000   4.91902429   0.00000000
 43 1   6.39000000   6.14878037   0.00000000
 44 1   7.81000000   6.14878037   0.00000000
 45 1   4.26000000   7.37853644   0.00000000
 46 1   5.68000000   7.37853644   0.00000000
 47 1   6.39000000   8.60829251   0.00000000
 48 1   7.81000000   8.60829251   0.00000000
 49 1   4.26000000   9.83804859   0.00000000
 50 1   5.68000000   9.83804859   0.00000000
 51 1   6.39000000  11.06780466   0.00000000
 52 1   7.81000000  11.06780466   0.00000000
 53 1   4.26000000  12.29756073   0.00000000
 54 1   5.68000000  12.29756073   0.00000000
 55 1   6.39000000  13.52731681   0.00000000
 56 1   7.81000000  13.52731681   0.00000000
 57 1   4.26000000  14.75707288   0.00000000
 58 1   5.68000000  14.75707288   0.00000000
 59 1   6.39000000  15.98682895   0.00000000
 60 1   7.81000000  15.98682895   0.00000000
 61 1   4.26000000  17.21658503   0.00000000
 62 1   5.68000000  17.21658503   0.00000000
 63 1   6.39000000  18.44634110   0.00000000
 64 1   7.81000000  18.44634110   0.00000000
 65 1   8.52000000   0.00000000   0.00000000
 66 1   9.94000000   0.00000000   0.00000000
 67 1  10.65000000   1.22975607   0.00000000
 68 1  12.07000000   1.22975607   0.00000000
 69 1   8.52000000   2.45951215   0.00000000
 70 1   9.94000000   2.45951215   0.00000000
 71 1  10.65000000   3.68926822   0.00000000
 72 1  12.07000000   3.68926822   0.00000000
 73 1   8.52000000   4.91902429   0.00000000
 74 1   9.94000000   4.91902429   0.00000000
 75 1  10.65000000   6.14878037   0.00000000
 76 1  12.07000000   6.14878037   0.00000000
 77 1   8.52000000   7.37853644   0.00000000
 78 1   9.94000000   7.37853644   0.00000000
 79 1  10.65000000   8.60829251   0.00000000
 80 1  12.07000000   8.60829251   0.00000000
 81 1   8.52000000   9.83804859   0.00000000
 82 1   9.94000000   9.83804859   0.00000000
 83 1  10.65000000  11.06780466   0.00000000
 84 1  12.07000000  11.06780466   0.00000000
 85 1   8.52000000  12.29756073   0.00000000
 86 1   9.94000000  12.29756073   0.00000000
 87 1  10.65000000  13.52731681   0.00000000
 88 1  12.07000000  13.52731681   0.00000000
 89 1   8.52000000  14.75707288   0.00000000
 90 1   9.94000000  14.75707288   0.00000000
 91 1  10.65000000  15.98682895   0.00000000
 92 1  12.07000000  15.98682895   0.00000000
 93 1   8.52000000  17.21658503   0.00000000
 94 1   9.94000000  17.21658503   0.00000000
 95 1  10.65000000  18.44634110   0.00000000
 96 1  12.07000000  18.44634110   0.00000000
 97 1  12.78000000   0.00000000   0.00000000
 98 1  14.20000000   0.00000000   0.00000000
 99 1  14.91000000   1.22975607   0.00000000
100 1  16.33000000   1.22975607   0.00000000
101 1  12.78000000   2.45951215   0.00000000
102 1  14.20000000   2.45951215   0.00000000
103 1  14.91000000   3.68926822   0.00000000
104 1  16.33000000   3.68926822   0.00000000
105 1  12.78000000   4.91902429   0.00000000
106 1  14.20000000   4.91902429   0.00000000
107 1  14.91000000   6.14878037   0.00000000
108 1  16.33000000   6.14878037   0.00000000
109 1  12.78000000   7.37853644   0.00000000
110 1  14.20000000   7.37853644   0.00000000
111 1  14.91000000   8.60829251   0.00000000
112 1  16.33000000   8.60829251   0.00000000
113 1  12.78000000   9.83804859   0.00000000
114 1  14.20000000   9.83804859   0.00000000
115 1  14.91000000  11.06780466   0.00000000
116 1  16.33000000  11.06780466   0.00000000
117 1  12.78000000  12.29756073   0.00000000
118 1  14.20000000  12.29756073   0.00000000
119 1  14.91000000  13.52731681   0.00000000
120 1  16.33000000  13.52731681   0.00000000
121 1  12.78000000  14.75707288   0.00000000
122 1  14.20000000  14.75707288   0.00000000
123 1  14.91000000  15.98682895   0.00000000
124 1  16.33000000  15.98682895   0.00000000
125 1  12.78000000  17.21658503   0.00000000
126 1  14.20000000  17.21658503   0.00000000
127 1  14.91000000  18.44634110   0.00000000
128 1  16.33000000  18.44634110   0.00000000
129 2  10.00000000  10.00000000   3.30000000
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