Merge pull request #735 from jaapkroe/extep (73d509f3) · Commits · 郑智淋 / lammps

doc/src/Section_commands.txt

+1 −0

Original line number	Diff line number	Diff line
		@@ -1045,6 +1045,7 @@ package"_Section_start.html#start_3.
		"edpd"_pair_meso.html,
		"eff/cut"_pair_eff.html,
		"exp6/rx"_pair_exp6_rx.html,
		"extep"_pair_extep.html,
		"gauss/cut"_pair_gauss.html,
		"kolmogorov/crespi/z"_pair_kolmogorov_crespi_z.html,
		"lennard/mdf"_pair_mdf.html,

doc/src/lammps.book

+1 −0

Original line number	Diff line number	Diff line
		@@ -443,6 +443,7 @@ pair_edip.html
		pair_eff.html
		pair_eim.html
		pair_exp6_rx.html
		pair_extep.html
		pair_gauss.html
		pair_gayberne.html
		pair_gran.html

doc/src/pair_extep.txt

0 → 100644

+40 −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 extep command :h3

		[Syntax:]

		pair_style extep :pre

		[Examples:]

		pair_style extep
		pair_coeff * * BN.extep B N :pre

		[Description:]

		Style {extep} computes the Extended Tersoff Potential (ExTeP)
		interactions as described in "(Los2017)"_#Los2017.

		:line

		[Restrictions:] none

		[Related commands:]

		"pair_tersoff" pair_tersoff.html

		[Default:] none

		:line

		:link(Los2017)
		[(Los2017)] J. H. Los et al. "Extended Tersoff potential for boron nitride:
		Energetics and elastic properties of pristine and defective h-BN",
		Phys. Rev. B 96 (184108), 2017.

doc/src/pairs.txt

+1 −0

Original line number	Diff line number	Diff line
		@@ -32,6 +32,7 @@ Pair Styles :h1
		pair_eff
		pair_eim
		pair_exp6_rx
		pair_extep
		pair_gauss
		pair_gayberne
		pair_gran

examples/USER/misc/extep/BN.data

0 → 100644

+116 −0

Original line number	Diff line number	Diff line
		info: BN sample with r_BN=1.45

		100 atoms
		2 atom types

		0.0 21.75000000 xlo xhi
		0.0 12.55736835 ylo yhi
		0.0 50.00000000 zlo zhi

		Masses

		1 10.811
		2 14.0067

		Atoms

		1 1 0.00000000 0.00000000 0.00000000
		2 2 1.45000000 0.00000000 0.00000000
		3 1 2.17500000 1.25573684 0.00000000
		4 2 3.62500000 1.25573684 0.00000000
		5 1 0.00000000 2.51147367 0.00000000
		6 2 1.45000000 2.51147367 0.00000000
		7 1 2.17500000 3.76721051 0.00000000
		8 2 3.62500000 3.76721051 0.00000000
		9 1 0.00000000 5.02294734 0.00000000
		10 2 1.45000000 5.02294734 0.00000000
		11 1 2.17500000 6.27868418 0.00000000
		12 2 3.62500000 6.27868418 0.00000000
		13 1 0.00000000 7.53442101 0.00000000
		14 2 1.45000000 7.53442101 0.00000000
		15 1 2.17500000 8.79015785 0.00000000
		16 2 3.62500000 8.79015785 0.00000000
		17 1 0.00000000 10.04589468 0.00000000
		18 2 1.45000000 10.04589468 0.00000000
		19 1 2.17500000 11.30163152 0.00000000
		20 2 3.62500000 11.30163152 0.00000000
		21 1 4.35000000 0.00000000 0.00000000
		22 2 5.80000000 0.00000000 0.00000000
		23 1 6.52500000 1.25573684 0.00000000
		24 2 7.97500000 1.25573684 0.00000000
		25 1 4.35000000 2.51147367 0.00000000
		26 2 5.80000000 2.51147367 0.00000000
		27 1 6.52500000 3.76721051 0.00000000
		28 2 7.97500000 3.76721051 0.00000000
		29 1 4.35000000 5.02294734 0.00000000
		30 2 5.80000000 5.02294734 0.00000000
		31 1 6.52500000 6.27868418 0.00000000
		32 2 7.97500000 6.27868418 0.00000000
		33 1 4.35000000 7.53442101 0.00000000
		34 2 5.80000000 7.53442101 0.00000000
		35 1 6.52500000 8.79015785 0.00000000
		36 2 7.97500000 8.79015785 0.00000000
		37 1 4.35000000 10.04589468 0.00000000
		38 2 5.80000000 10.04589468 0.00000000
		39 1 6.52500000 11.30163152 0.00000000
		40 2 7.97500000 11.30163152 0.00000000
		41 1 8.70000000 0.00000000 0.00000000
		42 2 10.15000000 0.00000000 0.00000000
		43 1 10.87500000 1.25573684 0.00000000
		44 2 12.32500000 1.25573684 0.00000000
		45 1 8.70000000 2.51147367 0.00000000
		46 2 10.15000000 2.51147367 0.00000000
		47 1 10.87500000 3.76721051 0.00000000
		48 2 12.32500000 3.76721051 0.00000000
		49 1 8.70000000 5.02294734 0.00000000
		50 2 10.15000000 5.02294734 0.00000000
		51 1 10.87500000 6.27868418 0.00000000
		52 2 12.32500000 6.27868418 0.00000000
		53 1 8.70000000 7.53442101 0.00000000
		54 2 10.15000000 7.53442101 0.00000000
		55 1 10.87500000 8.79015785 0.00000000
		56 2 12.32500000 8.79015785 0.00000000
		57 1 8.70000000 10.04589468 0.00000000
		58 2 10.15000000 10.04589468 0.00000000
		59 1 10.87500000 11.30163152 0.00000000
		60 2 12.32500000 11.30163152 0.00000000
		61 1 13.05000000 0.00000000 0.00000000
		62 2 14.50000000 0.00000000 0.00000000
		63 1 15.22500000 1.25573684 0.00000000
		64 2 16.67500000 1.25573684 0.00000000
		65 1 13.05000000 2.51147367 0.00000000
		66 2 14.50000000 2.51147367 0.00000000
		67 1 15.22500000 3.76721051 0.00000000
		68 2 16.67500000 3.76721051 0.00000000
		69 1 13.05000000 5.02294734 0.00000000
		70 2 14.50000000 5.02294734 0.00000000
		71 1 15.22500000 6.27868418 0.00000000
		72 2 16.67500000 6.27868418 0.00000000
		73 1 13.05000000 7.53442101 0.00000000
		74 2 14.50000000 7.53442101 0.00000000
		75 1 15.22500000 8.79015785 0.00000000
		76 2 16.67500000 8.79015785 0.00000000
		77 1 13.05000000 10.04589468 0.00000000
		78 2 14.50000000 10.04589468 0.00000000
		79 1 15.22500000 11.30163152 0.00000000
		80 2 16.67500000 11.30163152 0.00000000
		81 1 17.40000000 0.00000000 0.00000000
		82 2 18.85000000 0.00000000 0.00000000
		83 1 19.57500000 1.25573684 0.00000000
		84 2 21.02500000 1.25573684 0.00000000
		85 1 17.40000000 2.51147367 0.00000000
		86 2 18.85000000 2.51147367 0.00000000
		87 1 19.57500000 3.76721051 0.00000000
		88 2 21.02500000 3.76721051 0.00000000
		89 1 17.40000000 5.02294734 0.00000000
		90 2 18.85000000 5.02294734 0.00000000
		91 1 19.57500000 6.27868418 0.00000000
		92 2 21.02500000 6.27868418 0.00000000
		93 1 17.40000000 7.53442101 0.00000000
		94 2 18.85000000 7.53442101 0.00000000
		95 1 19.57500000 8.79015785 0.00000000
		96 2 21.02500000 8.79015785 0.00000000
		97 1 17.40000000 10.04589468 0.00000000
		98 2 18.85000000 10.04589468 0.00000000
		99 1 19.57500000 11.30163152 0.00000000
		100 2 21.02500000 11.30163152 0.00000000

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