Merge pull request #487 from akohlmey/pair_edip_multi_element (5d38cbbc) · Commits · 郑智淋 / lammps

doc/src/Section_commands.txt

+1 −0

Original line number	Diff line number	Diff line
		@@ -1018,6 +1018,7 @@ package"_Section_start.html#start_3.
		"dpd/fdt/energy"_pair_dpd_fdt.html,
		"eam/cd (o)"_pair_eam.html,
		"edip (o)"_pair_edip.html,
		"edip/multi"_pair_edip.html,
		"eff/cut"_pair_eff.html,
		"exp6/rx"_pair_exp6_rx.html,
		"gauss/cut"_pair_gauss.html,

doc/src/pair_edip.txt

+11 −7

Original line number	Diff line number	Diff line
		@@ -12,6 +12,7 @@ pair_style edip command :h3

		pair_style edip :pre
		pair_style edip/omp :pre
		pair_style edip/multi :pre

		[Examples:]

		@@ -20,11 +21,14 @@ pair_coeff * * Si.edip Si

		[Description:]

		The {edip} style computes a 3-body "EDIP"_#EDIP potential which is
		popular for modeling silicon materials where it can have advantages
		over other models such as the "Stillinger-Weber"_pair_sw.html or
		"Tersoff"_pair_tersoff.html potentials. In EDIP, the energy E of a
		system of atoms is
		The {edip} and {edip/multi} styles compute a 3-body "EDIP"_#EDIP
		potential which is popular for modeling silicon materials where
		it can have advantages over other models such as the
		"Stillinger-Weber"_pair_sw.html or "Tersoff"_pair_tersoff.html
		potentials. The {edip} style has been programmed for single element
		potentials, while {edip/multi} supports multi-element EDIP runs.

		In EDIP, the energy E of a system of atoms is

		:c,image(Eqs/pair_edip.jpg)

		@@ -142,7 +146,7 @@ This pair style can only be used via the {pair} keyword of the

		[Restrictions:]

		This angle style can only be used if LAMMPS was built with the
		This pair style can only be used if LAMMPS was built with the
		USER-MISC package. See the "Making LAMMPS"_Section_start.html#start_3
		section for more info on packages.

		@@ -151,7 +155,7 @@ for pair interactions.

		The EDIP potential files provided with LAMMPS (see the potentials directory)
		are parameterized for metal "units"_units.html.
		You can use the SW potential with any LAMMPS units, but you would need
		You can use the EDIP potential with any LAMMPS units, but you would need
		to create your own EDIP potential file with coefficients listed in the
		appropriate units if your simulation doesn't use "metal" units.

examples/USER/misc/edip/Si.edip

0 → 100644

+26 −0

Original line number	Diff line number	Diff line
		# DATE: 2011-09-15 CONTRIBUTOR: Unknown CITATION: Justo, Bazant, Kaxiras, Bulatov and Yip, Phys Rev B, 58, 2539 (1998)

		# EDIP parameters for various elements and mixtures
		# multiple entries can be added to this file, LAMMPS reads the ones it needs
		# these entries are in LAMMPS "metal" units

		# format of a single entry (one or more lines)
		#
		# element 1, element 2, element 3,
		# A B cutoffA cutoffC alpha beta eta
		# gamma lambda mu rho sigma Q0
		# u1 u2 u3 u4
		#
		# units for each parameters:
		# A , lambda are in eV
		# B, cutoffA, cutoffC, gamma, sigma are in Angstrom
		# alpha, beta, eta, mu, rho, Q0, u1-u4 are pure numbers

		# Here are the original parameters in metal units, for Silicon from:
		# J. F. Justo, M. Z. Bazant, E. Kaxiras, V. V. Bulatov, S. Yip
		# Phys. Rev. B 58, 2539 (1998)
		#

		Si Si Si 7.9821730 1.5075463 3.1213820 2.5609104 3.1083847 0.0070975 0.2523244
		1.1247945 1.4533108 0.6966326 1.2085196 0.5774108 312.1341346
		-0.165799 32.557 0.286198 0.66

examples/USER/misc/edip/SiC.edip

0 → 100644

+38 −0

Original line number	Diff line number	Diff line
		# DATE: 2017-05-16 CONTRIBUTOR: Laurent Pizzagalli CITATION: G. Lucas, M. Bertolus, and L. Pizzagalli, J. Phys. : Condens. Matter 22, 035802 (2010)
		# element 1, element 2, element 3,
		# A B cutoffA cutoffC alpha beta eta
		# gamma lambda mu rho sigma Q0
		# u1 u2 u3 u4
		#
		Si Si Si 5.488043 1.446435 2.941586 2.540193 3.066580 0.008593 0.589390
		1.135256 2.417497 0.629131 1.343679 0.298443 208.924548
		-0.165799 32.557 0.286198 0.66

		C C C 10.222599 0.959814 2.212263 1.741598 1.962090 0.025661 0.275605
		1.084183 3.633621 0.594236 2.827634 0.536561 289.305617
		-0.165799 32.557 0.286198 0.66

		C Si Si 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.432497
		1.191567 3.025559 0.611684 2.061835 0.423863 249.115082
		-0.165799 32.557000 0.286198 0.660000

		Si C C 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.432497
		1.191567 3.025559 0.611684 2.061835 0.423863 249.115082
		-0.165799 32.557000 0.286198 0.660000

		Si Si C 5.488043 1.446435 2.941586 2.540193 3.066580 0.008593 0.510944
		1.135256 2.721528 0.620407 1.343679 0.298443 229.019815
		-0.165799 32.557000 0.286198 0.660000

		Si C Si 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.510944
		1.191567 2.721528 0.620407 2.061835 0.423863 229.019815
		-0.165799 32.557000 0.286198 0.660000

		C C Si 10.222599 0.959814 2.212263 1.741598 1.962090 0.025661 0.354051
		1.084183 3.329590 0.602960 2.827634 0.536561 269.210350
		-0.165799 32.557000 0.286198 0.660000

		C Si C 7.535967 1.177019 2.534972 1.973974 2.507738 0.015347 0.354051
		1.191567 3.329590 0.602960 2.061835 0.423863 269.210350
		-0.165799 32.557000 0.286198 0.660000

examples/USER/misc/edip/data.SiC

0 → 100644

+138 −0

Original line number	Diff line number	Diff line
		Position data for Silicon-Carbon system

		128 atoms
		2 atom types
		-6.00 5.97232152 xlo xhi
		-6.00 5.97232152 ylo yhi
		-6.00 5.97232152 zlo zhi

		Atoms

		1 2 -2.9378454 -4.4592615 -4.8109196
		2 2 5.6222143 -2.7335026 -1.7157569
		3 2 -2.6614623 -5.5431059 1.6353686
		4 2 -5.4326838 -4.6174577 5.9452279
		5 2 5.8679239 -0.1120535 -3.5839373
		6 2 -3.7174621 -0.6623311 -0.3714789
		7 2 -5.0724728 -2.5671623 4.4103461
		8 2 -3.3951436 0.9341126 4.9310702
		9 2 -5.4347593 1.9523767 -5.6180938
		10 2 -4.5884719 2.2904528 -1.0597739
		11 2 -5.9058662 0.6212406 2.0127574
		12 2 -4.7680660 0.1965740 4.3267764
		13 2 -5.4228882 5.2569673 -4.5162920
		14 2 -5.2683965 -5.9193658 -2.8648668
		15 2 -2.8610884 1.0484664 2.0299077
		16 2 -4.0711084 5.3133026 3.8009514
		17 2 -0.1947147 -4.1677696 -5.6950931
		18 2 -2.9892710 -3.1647368 -1.6173910
		19 2 -0.9129311 -4.3819066 -0.1601859
		20 2 -2.4513693 -5.2466501 4.8882912
		21 2 -2.8879952 -0.1633446 -3.3401150
		22 1 -4.6738762 -1.3807254 -2.2946777
		23 2 -0.6973948 -1.4885343 0.6005156
		24 1 -2.7392164 -2.4774843 0.2387186
		25 2 -2.6551254 -2.7229952 2.6350264
		26 1 -3.4644263 -4.6028144 3.3817786
		27 2 0.7227614 -2.0709446 2.9214737
		28 1 -2.1000577 -3.2131296 5.7273437
		29 2 -3.1057649 2.3204819 -2.2725622
		30 1 -2.2298751 0.7168389 -1.3107201
		31 2 -1.8698261 1.4006751 0.7265108
		32 1 -4.1103409 -0.7093340 1.9341753
		33 2 -0.3505581 3.2707182 -0.2880656
		34 1 -3.4045407 -1.4383961 4.3903527
		35 2 -3.0940529 1.4132478 -5.3635505
		36 1 -4.4560663 1.2072875 -3.7310176
		37 2 -2.6061002 4.6373499 -4.6903941
		38 1 -3.3477444 4.6768137 -2.6284678
		39 2 0.8121697 4.8602418 -4.6710946
		40 1 -2.5756922 3.3740738 -0.2136350
		41 2 -0.3867976 5.8745611 -2.1119905
		42 1 -1.6766249 1.3374292 3.8741477
		43 2 -0.8770613 3.3735941 4.3846975
		44 1 -1.8609254 3.3158245 -5.9786556
		45 1 -5.2732321 -4.6073253 -0.9581754
		46 1 -2.7888697 -5.6910152 -0.7922023
		47 1 -2.4717165 4.5801880 2.5083210
		48 1 -3.8819950 5.8456589 -5.7563384
		49 2 2.2314782 -2.7729214 -5.2356862
		50 2 0.2981976 -3.1385279 -3.1608167
		51 2 2.8810785 -3.4658695 -0.5823196
		52 2 0.2509625 -5.7595229 2.7389761
		53 2 -0.2934120 -0.8029431 -3.3698507
		54 1 -1.0075690 -2.0481922 -1.9419298
		55 2 2.0729069 1.4922441 -2.3898096
		56 1 1.1110944 -3.2004208 0.9491078
		57 2 1.6774298 -0.7901860 2.5158773
		58 1 -0.8342297 -4.3342518 2.0971458
		59 2 3.2747406 -1.3107897 4.7884706
		60 1 1.7126246 -3.3691471 4.5581012
		61 2 0.4770605 1.7769008 -5.3339915
		62 1 0.2944391 0.5892781 -2.2030106
		63 2 2.2039275 3.1557557 -2.0276796
		64 1 -0.0404494 0.4767818 1.0396418
		65 2 1.1395867 2.3763443 2.3481007
		66 1 -0.9738374 -1.6325161 3.7538567
		67 2 -0.3291998 0.2996990 5.2770809
		68 1 -1.6185604 -0.3964274 -5.1771220
		69 2 2.5999949 -5.1977715 5.8230717
		70 1 -1.6270675 2.3210900 -3.6299941
		71 2 3.6532700 4.9282597 -5.4319276
		72 1 0.0788934 4.0241037 -2.5011530
		73 2 2.8556507 2.6168653 2.1125546
		74 1 0.9738989 2.6255364 4.3412121
		75 2 3.7452938 3.4521356 4.5946426
		76 1 2.0805182 4.7039015 5.3280260
		77 1 -1.0324174 -5.8155041 -4.3265820
		78 1 0.7622442 -4.3631629 -1.3156572
		79 1 0.3263684 3.9937357 1.6172321
		80 1 -0.4350105 -5.7997058 4.5959134
		81 2 3.9161132 -4.6052788 -3.3191717
		82 2 1.9240657 5.7345079 -1.9754251
		83 2 -5.9794488 -4.2369359 1.8646522
		84 2 4.3339975 -4.4845227 5.3737440
		85 2 2.2755456 -0.6327737 -5.7931837
		86 1 1.8728190 -1.5504906 -3.4560010
		87 2 3.4558100 -1.1054068 -1.8333071
		88 1 4.3788172 -1.9466494 -0.3284637
		89 2 2.5999235 -3.7548996 2.5740569
		90 1 3.9983910 -4.4856603 1.1968663
		91 2 -5.7295580 -2.1475672 -5.9963645
		92 1 4.2664051 -2.6988975 -5.8005478
		93 2 4.5254685 2.2906832 -3.4765798
		94 1 2.3603088 1.3416442 -4.4173836
		95 2 4.7767057 1.4061217 -0.7524620
		96 1 1.8072666 -0.7835973 -0.4581995
		97 2 4.4745018 0.3736224 2.1068274
		98 1 3.6081170 -1.7315713 2.4019053
		99 2 4.6281423 -0.2865409 4.4756524
		100 1 1.7975239 0.2893530 4.2330830
		101 2 5.8341452 4.4986472 -5.9664541
		102 1 3.2401308 4.1655227 -3.5070029
		103 2 4.8720339 4.8709982 -2.3364366
		104 1 3.5526476 1.2262752 0.6926826
		105 2 -5.8173342 4.5420479 1.5578881
		106 1 3.9683224 1.5441137 3.8284375
		107 2 -5.5349308 1.9067049 3.7504113
		108 1 4.4728615 2.6415574 -5.5952809
		109 1 1.7000950 -4.8115440 -4.1953920
		110 1 1.7221527 4.1878404 -0.3712681
		111 1 3.9218156 4.5935583 1.3263407
		112 1 3.1310195 -5.8922481 3.6001155
		113 1 4.7558719 -2.2877771 -3.4742052
		114 1 -5.5050300 -2.7027381 0.8748867
		115 1 5.8418594 -4.6064370 3.8714113
		116 1 -4.7516868 -3.1691984 -4.4099768
		117 1 3.9404971 0.7188702 -2.2898786
		118 1 -5.6869740 0.2042380 -0.1916738
		119 1 5.8949589 -1.2422560 3.1201292
		120 1 5.9675804 -0.0712572 5.8964022
		121 1 -5.6208517 3.3600036 -2.9493510
		122 1 5.2065263 3.4517912 -0.3800894
		123 1 -4.6994522 2.5489583 1.8297431
		124 1 -4.0758407 3.0726196 5.0647973
		125 1 4.1587591 -5.0896820 -1.1443498
		126 1 -4.6963753 -5.7429833 1.1357818
		127 1 5.5994192 4.6887008 3.5948264
		128 1 5.0988369 -5.3774409 -4.9051267

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