update log files for meam examples (d67dad9d) · Commits · 郑智淋 / lammps

examples/meam/Ni.meam

deleted100644 → 0

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		# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
		rc = 4.0
		delr = 0.1

examples/meam/Ni.meam

0 → 120000

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		../../potentials/Ni.meam
		No newline at end of file

examples/meam/SiC.meam

deleted100644 → 0

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		# DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Unknown
		lattce(1,2) = 'dia'
		Ec(1,2) = 6.4325
		alpha(1,2) = 4.37
		re(1,2) = 1.8878
		rho0(2) = 2.25
		rc = 4.0
		delr = 0.1
		Cmax(1,2,1) = 4.0
		Cmax(1,2,2) = 4.0
		Cmax(2,2,1) = 4.0
		Cmax(1,1,2) = 4.0

examples/meam/SiC.meam

0 → 120000

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		../../potentials/SiC.meam
		No newline at end of file

examples/meam/library.meam

deleted100644 → 0

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		# DATE: 2012-06-29 DATE: 2007-06-11 CONTRIBUTOR: Greg Wagner, gjwagne@sandia.gov CITATION: Baskes, Phys Rev B, 46, 2727-2742 (1992)
		# meam data from vax files fcc,bcc,dia 11/4/92
		# elt lat z ielement atwt
		# alpha b0 b1 b2 b3 alat esub asub
		# t0 t1 t2 t3 rozero ibar

		'AlS' 'fcc' 12. 13 26.9815
		4.64 2.04 3.00 6.0 1.50 4.05 3.353 1.07
		1.0 +4.50 -2.30 8.01 1.0 -5
		'SiS' 'dia' 4. 14 28.086
		4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
		1.0 2.05 4.47 -1.80 2.2 -5
		'MgS' 'hcp' 12. 12 24.305
		5.52 4.0 3.0 0.2 1.2 3.194 1.51 0.80
		1.0 10.04 9.49 -4.3 0.63 -5
		'CuS' 'fcc' 12. 29 63.54
		5.11 3.634 2.20 6 2.20 3.62 3.54 1.07
		1.0 4.91 2.49 2.95 1.10 -5
		'FeS' 'bcc' 8 26 55.847
		5.0270 3.500 2 1.00 1 2.851 4.28 0.5550
		1 -1.6 12.5 -1.40 1.0 -5
		'Sn5' 'dia' 4. 50 118.
		5.09 5.00 16.0 04.0 5.0 6.483 3.14 1.00
		1.0 2.00 5.756 -0.30 1. 0
		'Sn' 'dia' 4. 50 118.
		5.09 5.42 8.0 5.0 6.0 6.483 3.14 1.12
		1.0 3.0 5.707 +0.30 1. 0
		'Cu' 'fcc' 12. 29 63.54
		5.10570729 3.634 2.20 6 2.20 3.62 3.54 1.07
		1.0 3.13803254 2.49438711 2.95269237 1. 0
		'Ag' 'fcc' 12. 47 107.870
		5.89222008 4.456 2.20 6 2.20 4.08 2.85 1.06
		1.0 5.54097609 2.45015783 1.28843988 1. 0
		'Au' 'fcc' 12. 79 196.967
		6.34090112 5.449 2.20 6 2.20 4.07 3.93 1.04
		1.0 1.58956328 1.50776392 2.60609758 1. 0
		'Ni1' 'fcc' 12. 28 58.71
		4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
		1.0 3.57 1.60 3.70 1.0 0
		'Ni2' 'fcc' 12. 28 58.71
		4.99 2.45 2.20 6 2.20 3.52 4.45 1.10
		1.0 3.57 1.60 3.70 1.0 3
		'Ni3' 'fcc' 12. 28 58.71
		4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
		1.0 3.57 1.60 3.70 1.0 3
		'Ni4' 'fcc' 12. 28 58.71
		4.99 2.45 1.50 6 1.50 3.52 4.45 1.10
		1.0 3.57 1.60 3.70 1.0 0
		'Ni' 'fcc' 12. 28 58.71
		4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
		1.0 1.692 4.987 3.683 1.0 1
		'Nix' 'fcc' 12. 28 58.71
		4.99 2.64 1.50 4.50 1.50 3.52 4.45 1.10
		1.0 0.00 0.000 3.683 1.0 1
		'Ni' 'fcc' 12. 28 58.71
		4.99 3.25 0.80 4 1.50 3.52 4.45 1.07
		1.0 -4.052 13.14 3.786 1.0 1
		'Pd' 'fcc' 12. 46 106.4
		6.43230473 4.975 2.20 6 2.20 3.89 3.91 1.01
		1.0 2.33573516 1.38343023 4.47989049 1. 0
		'Pt' 'fcc' 12. 78 195.09
		6.44221724 4.673 2.20 6 2.20 3.92 5.77 1.04
		1.0 2.73335406 -1.3759593 3.29322278 1. 0
		'Al' 'fcc' 12. 13 26.9815
		4.61 2.21 2.20 6.0 2.20 4.05 3.58 1.07
		1.0 -1.78 -2.21 8.01 0.6 0
		'Al' 'fcc' 12. 13 26.9815
		4.69 1.56 4.00 5.5 0.60 4.05 3.36 1.09
		1.0 -0.251 -3.450 8.298 0.6 1
		'Al' 'fcc' 12. 13 26.9815
		4.69 1.58 1.00 6.0 0.60 4.05 3.36 1.09
		1.0 -0.808 -2.614 8.298 0.6 1
		'Pb' 'fcc' 12. 82 207.19
		6.0564428 5.306 2.20 6 2.20 4.95 2.04 1.01
		1.0 2.74022352 3.06323991 1.2 1. 0
		'Rh' 'fcc' 12. 45 102.905
		6.0045385 1.131 1.00 2 1.00 3.8 5.75 1.05
		1.0 2.9900 4.60231784 4.8 1. 0
		'Ir' 'fcc' 12. 77 192.2
		6.52315787 1.13 1.00 2 1.00 3.84 6.93 1.05
		1.0 1.50000 8.09942666 4.8 1. 0
		'Li' 'bcc' 8. 3 6.939
		2.97244804 1.425 1.00 1.00169907 1.00 3.509 1.65 0.87
		1.0 0.26395017 0.44431129 -0.2 1. 0
		'Na' 'bcc' 8. 11 22.9898
		3.64280541 2.313 1.00 1.00173951 1.00 4.291 1.13 0.9
		1.0 3.55398839 0.68807569 -0.2 1. 0
		'K' 'bcc' 8. 19 39.102
		3.90128376 2.687 1.00 1.00186667 1.00 5.344 0.94 0.92
		1.0 5.09756981 0.69413264 -0.2 1. 0
		'V' 'bcc' 8. 23 50.942
		4.83265262 4.113 1.00 1.00095022 1.00 3.04 5.3 1
		1.0 4.20161301 4.09946561 -1 1. 0
		'Nb' 'bcc' 8. 41 92.906
		4.79306197 4.374 1.00 1.00101441 1.00 3.301 7.47 1
		1.0 3.75762849 3.82514598 -1 1. 0
		'Ta' 'bcc' 8. 73 180.948
		4.89528669 3.709 1.00 1.00099783 1.00 3.303 8.09 0.99
		1.0 6.08617812 3.35255804 -2.9 1. 0
		'Cr' 'bcc' 8. 24 51.996
		5.12169218 3.224 1.00 1.00048646 1.00 2.885 4.1 0.94
		1.0 -0.207535 12.2600006 -1.9 1. 0
		'Mo' 'bcc' 8. 42 95.94
		5.84872871 4.481 1.00 1.00065204 1.00 3.15 6.81 0.99
		1.0 3.47727181 9.48582009 -2.9 1. 0
		'W' 'bcc' 8. 74 183.85
		5.62777409 3.978 1.00 1.00065894 1.00 3.165 8.66 0.98
		1.0 3.16353338 8.24586928 -2.7 1. 0
		'WL' 'bcc' 8 74 183.85
		5.6831 6.54 1 1 1 3.1639 8.66 0.4
		1 -0.6 0.3 -8.7 1 3
		'Fe' 'bcc' 8. 26 55.847
		5.07292627 2.935 1.00 1.00080073 1.00 2.866 4.29 0.89
		1.0 5.13579244 4.12042448 -2.7 1. 0
		'Si' 'dia' 4. 14 28.086
		4.87 4.8 4.8 4.8 4.8 5.431 4.63 1.
		1.0 3.30 5.105 -0.80 1. 1
		'Si97' 'dia' 4. 14 28.086
		4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
		1.0 3.13 4.47 -1.80 2.05 0
		'Si92' 'dia' 4. 14 28.086
		4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.
		1.0 3.13 4.47 -1.80 2.35 0
		'Six' 'dia' 4 14 28.086
		4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
		1.0 2.05 4.47 -1.8 2.05 0
		'Sixb' 'dia' 4 14 28.086
		4.87 4.4 5.5 5.5 5.5 5.431 4.63 1.0
		1.0 2.05 4.47 -1.8 2.5 0
		'Mg' 'hcp' 12. 12 24.305
		5.45 2.70 0.0 0.35 3.0 3.20 1.55 1.11
		1.0 8.00 04.1 -02.0 1.0 0
		'C' 'dia' 4. 6 12.0111
		4.38 4.10 4.200 5.00 3.00 3.567 7.37 1.000
		1.0 5.0 9.34 -1.00 2.25 1
		'C' 'dia' 4. 6 12.0111
		4.38 5.20 3.87 4.00 4.50 3.567 7.37 1.278
		1.0 15. 2.09 -6.00 2.5 1
		'C' 'dia' 4. 6 12.0111
		4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
		1.0 10.5 1.54 -8.75 3.2 1
		'C' 'dia' 4. 6 12.0111
		4.38 3.30 2.80 1.50 3.20 3.567 7.37 1.00
		1.0 10.3 1.54 -8.80 2.5 1
		'C' 'dia' 4. 6 12.0111
		4.38 4.60 3.45 4.00 4.20 3.567 7.37 1.061
		1.0 15.0 1.74 -8.00 2.5 1
		'C' 'dia' 4. 6 12.0111
		4.38 4.50 4.00 3.50 4.80 3.567 7.37 1.00
		1.0 10.5 1.54 -8.75 3.2 1
		'h' 'dim' 1. 1 1.0079
		2.96 2.70 3.5 3.4 3.4 0.74 2.235 2.27
		1.0 0.19 0.00 0.00 20.00 0
		'h' 'dim' 1. 1 1.0079
		2.96 2.00 4.0 4.0 0.0 0.74 2.235 1.00
		1.0 -0.60 -0.80 -0.0 01.0 1
		'H' 'dim' 1. 1 1.0079
		2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
		1.0 0.20 -0.10 0.0 0.5 0
		'H' 'dim' 1. 1 1.0079
		2.96 2.0 3.0 4.0 0.0 0.74 2.225 1.00
		1.0 -0.5 -1.00 0.0 0.15 1
		'H' 'dim' 1. 1 1.0079
		2.96 2.00 2.0 2.0 2.0 0.74 2.235 1.00
		1.0 -0.60 -0.80 -0.0 01.0 2
		'Hni' 'dim' 1. 1 1.0079
		2.96 2.96 3.0 3.0 3.0 0.74 2.235 2.50
		1.0 0.2 -0.1 0.0 0.5 0
		'Hni' 'dim' 1. 1 1.0079
		2.96 2.96 3.0 2.0 3.0 0.74 2.235 36.4
		1.0 0.2 6.0 0.0 22.8 0
		'Vac' 'fcc' 12. 1 1.
		0 0 0.0 0 0.0 1E+08 0 1
		0 0 0 0 1. 0
		'zz' 'zzz' 99. 1 1.
		0 0 0.0 0 0.0 0. 0. 0.
		0 0 0 0 1. 0

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