(223eea15) · Commits · 郑智淋 / lammps

examples/USER/pimd/para-h2/H2.data

0 → 100644

+196 −0

Original line number	Diff line number	Diff line
		para-Hydrogen density=0.023500

		180 atoms

		1 atom types

		0.000000 19.712190 xlo xhi
		0.000000 19.712190 ylo yhi
		0.000000 19.712190 zlo zhi

		Masses

		1 0.5

		Atoms

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		2 2 1 0.0 0.000000 0.000000 3.285365
		3 3 1 0.0 0.000000 0.000000 6.570730
		4 4 1 0.0 0.000000 0.000000 9.856095
		5 5 1 0.0 0.000000 0.000000 13.141460
		6 6 1 0.0 0.000000 0.000000 16.426825
		7 7 1 0.0 0.000000 3.285365 0.000000
		8 8 1 0.0 0.000000 3.285365 3.285365
		9 9 1 0.0 0.000000 3.285365 6.570730
		10 10 1 0.0 0.000000 3.285365 9.856095
		11 11 1 0.0 0.000000 3.285365 13.141460
		12 12 1 0.0 0.000000 3.285365 16.426825
		13 13 1 0.0 0.000000 6.570730 0.000000
		14 14 1 0.0 0.000000 6.570730 3.285365
		15 15 1 0.0 0.000000 6.570730 6.570730
		16 16 1 0.0 0.000000 6.570730 9.856095
		17 17 1 0.0 0.000000 6.570730 13.141460
		18 18 1 0.0 0.000000 6.570730 16.426825
		19 19 1 0.0 0.000000 9.856095 0.000000
		20 20 1 0.0 0.000000 9.856095 3.285365
		21 21 1 0.0 0.000000 9.856095 6.570730
		22 22 1 0.0 0.000000 9.856095 9.856095
		23 23 1 0.0 0.000000 9.856095 13.141460
		24 24 1 0.0 0.000000 9.856095 16.426825
		25 25 1 0.0 0.000000 13.141460 0.000000
		26 26 1 0.0 0.000000 13.141460 3.285365
		27 27 1 0.0 0.000000 13.141460 6.570730
		28 28 1 0.0 0.000000 13.141460 9.856095
		29 29 1 0.0 0.000000 13.141460 13.141460
		30 30 1 0.0 0.000000 13.141460 16.426825
		31 31 1 0.0 0.000000 16.426825 0.000000
		32 32 1 0.0 0.000000 16.426825 3.285365
		33 33 1 0.0 0.000000 16.426825 6.570730
		34 34 1 0.0 0.000000 16.426825 9.856095
		35 35 1 0.0 0.000000 16.426825 13.141460
		36 36 1 0.0 0.000000 16.426825 16.426825
		37 37 1 0.0 3.942438 0.000000 0.000000
		38 38 1 0.0 3.942438 0.000000 3.285365
		39 39 1 0.0 3.942438 0.000000 6.570730
		40 40 1 0.0 3.942438 0.000000 9.856095
		41 41 1 0.0 3.942438 0.000000 13.141460
		42 42 1 0.0 3.942438 0.000000 16.426825
		43 43 1 0.0 3.942438 3.285365 0.000000
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		47 47 1 0.0 3.942438 3.285365 13.141460
		48 48 1 0.0 3.942438 3.285365 16.426825
		49 49 1 0.0 3.942438 6.570730 0.000000
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		52 52 1 0.0 3.942438 6.570730 9.856095
		53 53 1 0.0 3.942438 6.570730 13.141460
		54 54 1 0.0 3.942438 6.570730 16.426825
		55 55 1 0.0 3.942438 9.856095 0.000000
		56 56 1 0.0 3.942438 9.856095 3.285365
		57 57 1 0.0 3.942438 9.856095 6.570730
		58 58 1 0.0 3.942438 9.856095 9.856095
		59 59 1 0.0 3.942438 9.856095 13.141460
		60 60 1 0.0 3.942438 9.856095 16.426825
		61 61 1 0.0 3.942438 13.141460 0.000000
		62 62 1 0.0 3.942438 13.141460 3.285365
		63 63 1 0.0 3.942438 13.141460 6.570730
		64 64 1 0.0 3.942438 13.141460 9.856095
		65 65 1 0.0 3.942438 13.141460 13.141460
		66 66 1 0.0 3.942438 13.141460 16.426825
		67 67 1 0.0 3.942438 16.426825 0.000000
		68 68 1 0.0 3.942438 16.426825 3.285365
		69 69 1 0.0 3.942438 16.426825 6.570730
		70 70 1 0.0 3.942438 16.426825 9.856095
		71 71 1 0.0 3.942438 16.426825 13.141460
		72 72 1 0.0 3.942438 16.426825 16.426825
		73 73 1 0.0 7.884876 0.000000 0.000000
		74 74 1 0.0 7.884876 0.000000 3.285365
		75 75 1 0.0 7.884876 0.000000 6.570730
		76 76 1 0.0 7.884876 0.000000 9.856095
		77 77 1 0.0 7.884876 0.000000 13.141460
		78 78 1 0.0 7.884876 0.000000 16.426825
		79 79 1 0.0 7.884876 3.285365 0.000000
		80 80 1 0.0 7.884876 3.285365 3.285365
		81 81 1 0.0 7.884876 3.285365 6.570730
		82 82 1 0.0 7.884876 3.285365 9.856095
		83 83 1 0.0 7.884876 3.285365 13.141460
		84 84 1 0.0 7.884876 3.285365 16.426825
		85 85 1 0.0 7.884876 6.570730 0.000000
		86 86 1 0.0 7.884876 6.570730 3.285365
		87 87 1 0.0 7.884876 6.570730 6.570730
		88 88 1 0.0 7.884876 6.570730 9.856095
		89 89 1 0.0 7.884876 6.570730 13.141460
		90 90 1 0.0 7.884876 6.570730 16.426825
		91 91 1 0.0 7.884876 9.856095 0.000000
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		94 94 1 0.0 7.884876 9.856095 9.856095
		95 95 1 0.0 7.884876 9.856095 13.141460
		96 96 1 0.0 7.884876 9.856095 16.426825
		97 97 1 0.0 7.884876 13.141460 0.000000
		98 98 1 0.0 7.884876 13.141460 3.285365
		99 99 1 0.0 7.884876 13.141460 6.570730
		100 100 1 0.0 7.884876 13.141460 9.856095
		101 101 1 0.0 7.884876 13.141460 13.141460
		102 102 1 0.0 7.884876 13.141460 16.426825
		103 103 1 0.0 7.884876 16.426825 0.000000
		104 104 1 0.0 7.884876 16.426825 3.285365
		105 105 1 0.0 7.884876 16.426825 6.570730
		106 106 1 0.0 7.884876 16.426825 9.856095
		107 107 1 0.0 7.884876 16.426825 13.141460
		108 108 1 0.0 7.884876 16.426825 16.426825
		109 109 1 0.0 11.827314 0.000000 0.000000
		110 110 1 0.0 11.827314 0.000000 3.285365
		111 111 1 0.0 11.827314 0.000000 6.570730
		112 112 1 0.0 11.827314 0.000000 9.856095
		113 113 1 0.0 11.827314 0.000000 13.141460
		114 114 1 0.0 11.827314 0.000000 16.426825
		115 115 1 0.0 11.827314 3.285365 0.000000
		116 116 1 0.0 11.827314 3.285365 3.285365
		117 117 1 0.0 11.827314 3.285365 6.570730
		118 118 1 0.0 11.827314 3.285365 9.856095
		119 119 1 0.0 11.827314 3.285365 13.141460
		120 120 1 0.0 11.827314 3.285365 16.426825
		121 121 1 0.0 11.827314 6.570730 0.000000
		122 122 1 0.0 11.827314 6.570730 3.285365
		123 123 1 0.0 11.827314 6.570730 6.570730
		124 124 1 0.0 11.827314 6.570730 9.856095
		125 125 1 0.0 11.827314 6.570730 13.141460
		126 126 1 0.0 11.827314 6.570730 16.426825
		127 127 1 0.0 11.827314 9.856095 0.000000
		128 128 1 0.0 11.827314 9.856095 3.285365
		129 129 1 0.0 11.827314 9.856095 6.570730
		130 130 1 0.0 11.827314 9.856095 9.856095
		131 131 1 0.0 11.827314 9.856095 13.141460
		132 132 1 0.0 11.827314 9.856095 16.426825
		133 133 1 0.0 11.827314 13.141460 0.000000
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		137 137 1 0.0 11.827314 13.141460 13.141460
		138 138 1 0.0 11.827314 13.141460 16.426825
		139 139 1 0.0 11.827314 16.426825 0.000000
		140 140 1 0.0 11.827314 16.426825 3.285365
		141 141 1 0.0 11.827314 16.426825 6.570730
		142 142 1 0.0 11.827314 16.426825 9.856095
		143 143 1 0.0 11.827314 16.426825 13.141460
		144 144 1 0.0 11.827314 16.426825 16.426825
		145 145 1 0.0 15.769752 0.000000 0.000000
		146 146 1 0.0 15.769752 0.000000 3.285365
		147 147 1 0.0 15.769752 0.000000 6.570730
		148 148 1 0.0 15.769752 0.000000 9.856095
		149 149 1 0.0 15.769752 0.000000 13.141460
		150 150 1 0.0 15.769752 0.000000 16.426825
		151 151 1 0.0 15.769752 3.285365 0.000000
		152 152 1 0.0 15.769752 3.285365 3.285365
		153 153 1 0.0 15.769752 3.285365 6.570730
		154 154 1 0.0 15.769752 3.285365 9.856095
		155 155 1 0.0 15.769752 3.285365 13.141460
		156 156 1 0.0 15.769752 3.285365 16.426825
		157 157 1 0.0 15.769752 6.570730 0.000000
		158 158 1 0.0 15.769752 6.570730 3.285365
		159 159 1 0.0 15.769752 6.570730 6.570730
		160 160 1 0.0 15.769752 6.570730 9.856095
		161 161 1 0.0 15.769752 6.570730 13.141460
		162 162 1 0.0 15.769752 6.570730 16.426825
		163 163 1 0.0 15.769752 9.856095 0.000000
		164 164 1 0.0 15.769752 9.856095 3.285365
		165 165 1 0.0 15.769752 9.856095 6.570730
		166 166 1 0.0 15.769752 9.856095 9.856095
		167 167 1 0.0 15.769752 9.856095 13.141460
		168 168 1 0.0 15.769752 9.856095 16.426825
		169 169 1 0.0 15.769752 13.141460 0.000000
		170 170 1 0.0 15.769752 13.141460 3.285365
		171 171 1 0.0 15.769752 13.141460 6.570730
		172 172 1 0.0 15.769752 13.141460 9.856095
		173 173 1 0.0 15.769752 13.141460 13.141460
		174 174 1 0.0 15.769752 13.141460 16.426825
		175 175 1 0.0 15.769752 16.426825 0.000000
		176 176 1 0.0 15.769752 16.426825 3.285365
		177 177 1 0.0 15.769752 16.426825 6.570730
		178 178 1 0.0 15.769752 16.426825 9.856095
		179 179 1 0.0 15.769752 16.426825 13.141460
		180 180 1 0.0 15.769752 16.426825 16.426825

examples/USER/pimd/para-h2/H2.xyz

0 → 100644

+182 −0

Original line number	Diff line number	Diff line
		180

		D 0.000000 0.000000 0.000000
		D 0.000000 0.000000 3.285365
		D 0.000000 0.000000 6.570730
		D 0.000000 0.000000 9.856095
		D 0.000000 0.000000 13.141460
		D 0.000000 0.000000 16.426825
		D 0.000000 3.285365 0.000000
		D 0.000000 3.285365 3.285365
		D 0.000000 3.285365 6.570730
		D 0.000000 3.285365 9.856095
		D 0.000000 3.285365 13.141460
		D 0.000000 3.285365 16.426825
		D 0.000000 6.570730 0.000000
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		D 0.000000 6.570730 16.426825
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		D 0.000000 9.856095 13.141460
		D 0.000000 9.856095 16.426825
		D 0.000000 13.141460 0.000000
		D 0.000000 13.141460 3.285365
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		D 15.769752 16.426825 9.856095
		D 15.769752 16.426825 13.141460
		D 15.769752 16.426825 16.426825

examples/USER/pimd/para-h2/NM.info

0 → 100644

+21 −0

Original line number	Diff line number	Diff line
		EIGENVALUES

		1 0.00000000
		2 4.68629150
		3 4.68629150
		4 16.00000000
		5 16.00000000
		6 27.31370850
		7 27.31370850
		8 32.00000000

		EIGENVECTORS

		0.12500000 0.17677670 -0.00000000 0.17677670 -0.00000000 0.17677670 -0.00000000 0.12500000
		0.12500000 0.12500000 -0.12500000 0.00000000 -0.17677670 -0.12500000 -0.12500000 -0.12500000
		0.12500000 0.00000000 -0.17677670 -0.17677670 -0.00000000 -0.00000000 0.17677670 0.12500000
		0.12500000 -0.12500000 -0.12500000 -0.00000000 0.17677670 0.12500000 -0.12500000 -0.12500000
		0.12500000 -0.17677670 -0.00000000 0.17677670 0.00000000 -0.17677670 -0.00000000 0.12500000
		0.12500000 -0.12500000 0.12500000 0.00000000 -0.17677670 0.12500000 0.12500000 -0.12500000
		0.12500000 -0.00000000 0.17677670 -0.17677670 -0.00000000 0.00000000 -0.17677670 0.12500000
		0.12500000 0.12500000 0.12500000 -0.00000000 0.17677670 -0.12500000 0.12500000 -0.12500000

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examples/USER/pimd/para-h2/pair.table

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