Added Kolmogorov-Crespi potential (a1b40b90) · Commits · 郑智淋 / lammps

doc/src/Eqs/pair_kolmogorov_crespi_z.tex

0 → 100644

+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}

doc/src/pair_kolmogorov_crespi_z.txt

0 → 100644

+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)

doc/src/pairs.txt

+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

examples/USER/misc/kolmogorov-crespi/data.bilayer-graphene

0 → 100644

+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

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		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
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		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
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		64 2 4.97000000 18.44634110 3.30000000
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		74 1 5.68000000 2.45951215 0.00000000
		75 2 5.68000000 2.45951215 3.30000000
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		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
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		82 1 5.68000000 4.91902429 0.00000000
		83 2 5.68000000 4.91902429 3.30000000
		84 2 7.10000000 4.91902429 3.30000000
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		86 1 7.81000000 6.14878037 0.00000000
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		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
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		118 1 7.81000000 15.98682895 0.00000000
		119 2 7.81000000 15.98682895 3.30000000
		120 2 9.23000000 15.98682895 3.30000000
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		122 1 5.68000000 17.21658503 0.00000000
		123 2 5.68000000 17.21658503 3.30000000
		124 2 7.10000000 17.21658503 3.30000000
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		139 2 9.94000000 2.45951215 3.30000000
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		144 2 13.49000000 3.68926822 3.30000000
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		146 1 9.94000000 4.91902429 0.00000000
		147 2 9.94000000 4.91902429 3.30000000
		148 2 11.36000000 4.91902429 3.30000000
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		150 1 12.07000000 6.14878037 0.00000000
		151 2 12.07000000 6.14878037 3.30000000
		152 2 13.49000000 6.14878037 3.30000000
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		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
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		195 2 14.20000000 0.00000000 3.30000000
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		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

examples/USER/misc/kolmogorov-crespi/data.graphene-adsorbant

0 → 100644

+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

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		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
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		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
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		56 1 7.81000000 13.52731681 0.00000000
		57 1 4.26000000 14.75707288 0.00000000
		58 1 5.68000000 14.75707288 0.00000000
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		60 1 7.81000000 15.98682895 0.00000000
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		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
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		82 1 9.94000000 9.83804859 0.00000000
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		86 1 9.94000000 12.29756073 0.00000000
		87 1 10.65000000 13.52731681 0.00000000
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		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
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		96 1 12.07000000 18.44634110 0.00000000
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		99 1 14.91000000 1.22975607 0.00000000
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		103 1 14.91000000 3.68926822 0.00000000
		104 1 16.33000000 3.68926822 0.00000000
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		106 1 14.20000000 4.91902429 0.00000000
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