make He table potentials canonical and add UNITS: tag (78117205) · Commits · 郑智淋 / lammps

examples/snap/He_He_JW2013.table

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examples/snap/He_He_JW2013.table

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examples/snap/W_He_JW2013.table

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	# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
	#
	#-> LAMMPS Potential File in tabular format. <-#
	# N. Juslin and B.D. Wirth, J. Nucl. Mater. 432: 61-66 (2013). #
	# Implemented by K.D. Hammond (2013) karlh@utk.edu
	WHe
	N 325

	1 0.000001 193967.941432641 21165142.7035409
	2 0.02 88781.7058271842 5199760.86773195
	3 0.03 54461.7226844158 2255783.27652381
	4 0.04 37754.4525147374 1233285.07338825
	5 0.05 28027.0551422937 765154.791685769
	6 0.06 21746.7711436002 514318.047209743
	7 0.07 17407.2122555268 365457.111099578
	8 0.08 14260.380890756 270524.172812057
	9 0.09 11894.315375388 206649.630589727
	10 0.1 10064.3593879466 161847.200920021
	11 0.11 8616.61401638085 129358.142417815
	12 0.12 7449.7679909506 105145.917230655
	13 0.13 6494.61875555217 86685.1834957916
	14 0.14 5702.42313976808 72334.2424211515
	15 0.15 5037.94580316996 60990.8171175998
	16 0.16 4475.14199778904 51894.0939422829
	17 0.17 3994.38401078788 44506.229619365
	18 0.18 3580.62666819885 38438.9489608325
	19 0.19 3222.16279673461 33406.7013437966
	20 0.2 2909.75986785247 29195.976537891
	21 0.21 2636.04908399207 25644.7364933058
	22 0.22 2395.08534986163 22628.3414553063
	23 0.23 2182.02521022247 20049.740107058
	24 0.24 1992.88767473625 17832.5164484929
	25 0.25 1824.374223221 15915.8858113167
	26 0.26 1673.73168801722 14251.0430039002
	27 0.27 1538.64662154286 12798.4627755747
	28 0.28 1417.16307190682 11525.8804272463
	29 0.29 1307.61796220838 10406.7644777657
	30 0.3 1208.58985019291 9419.14958758174
	31 0.31 1118.8579596074 8544.73619272459
	32 0.32 1037.36917029033 7768.18965475981
	33 0.33 963.211228625566 7076.59012069084
	34 0.34 895.590859433663 6458.9972713357
	35 0.35 833.815769676712 5906.10340798657
	36 0.36 777.27976462076 5409.9550164674
	37 0.37 725.450370074705 4963.72782166695
	38 0.38 677.858485369477 4561.54392990095
	39 0.39 634.089691821654 4198.3223154716
	40 0.4 593.776918443069 3869.65589682796
	41 0.41 556.594226358163 3571.70994736531
	42 0.42 522.251519987548 3301.13772506169
	43 0.43 490.490029664824 3055.01007668961
	44 0.44 461.07843929567 2830.75644369566
	45 0.45 433.809555685745 2626.11521737135
	46 0.46 408.497434574275 2439.09179705296
	47 0.47 384.974893215623 2267.92302383156
	48 0.48 363.091351319355 2111.04691385653
	49 0.49 342.710951882019 1967.07681501168
	50 0.5 323.710921379843 1834.77927007332
	51 0.51 305.980135298364 1713.05499722693
	52 0.52 289.417860333203 1600.9225017701
	53 0.53 273.932649026687 1497.50391617084
	54 0.54 259.44136628296 1402.0127334168
	55 0.55 245.86833026895 1313.74315392891
	56 0.56 233.144552771494 1232.06081168718
	57 0.57 221.207066231741 1156.3946825672
	58 0.58 209.998326488761 1086.23000874818
	59 0.59 199.465681793803 1021.10209864685
	60 0.6 189.560899952328 960.590883129588
	61 0.61 180.239746551915 904.316126537919
	62 0.62 171.461608172096 851.933205957983
	63 0.63 163.189155273495 803.129384679904
	64 0.64 155.388040149985 757.62051633995
	65 0.65 148.026625916815 715.148125151611
	66 0.66 141.075743014823 675.476815185188
	67 0.67 134.508470148273 638.391968073426
	68 0.68 128.299936952045 603.697693987706
	69 0.69 122.427146011509 571.215005397664
	70 0.7 116.868812142757 540.780187122909
	71 0.71 111.605217088269 512.243339613345
	72 0.72 106.618077998551 485.467075341772
	73 0.73 101.890428258492 460.32535073159
	74 0.74 97.4065093817089 436.702418234594
	75 0.75 93.1516728402801 414.491885070093
	76 0.76 89.1122908237631 393.595866780115
	77 0.77 85.2756750325343 373.92422518237
	78 0.78 81.6300027083206 355.393881543952
	79 0.79 78.1642491910339 337.928196880203
	80 0.8 74.8681263671512 321.456412227117
	81 0.81 71.7320264421784 305.913142560798
	82 0.82 68.7469705293107 291.237918759986
	83 0.83 65.9045615992059 277.374772641144
	84 0.84 63.1969413826496 264.271860652001
	85 0.85 60.6167508595336 251.881122298665
	86 0.86 58.1570940046202 240.157969812335
	87 0.87 55.8115044935616 229.061005941579
	88 0.88 53.5739151020755 218.551767091662
	89 0.89 51.4386295574478 208.594489329042
	90 0.9 49.400296625012 199.15589503172
	91 0.91 47.4538862332645 190.204998198848
	92 0.92 45.5946674600827 181.712926639528
	93 0.93 43.818188219384 173.652759444123
	94 0.94 42.1202565026948 165.999378304597
	95 0.95 40.4969230436942 158.729331395598
	96 0.96 38.944465286023 151.820708657476
	97 0.97 37.4593725456438 145.253027437895
	98 0.98 36.03833226895 139.00712755184
	99 0.99 34.6782172967515 133.065074912029
	100 1 33.3760740523261 127.410072964226
	101 1.01 32.1291115790037 122.026381235854
	102 1.02 30.9346913593292 116.899240372539
	103 1.03 29.7903178538011 112.014803096661
	104 1.04 28.6936297025718 107.360070575369
	105 1.05 27.6423915383737 102.922833733498
	106 1.06 26.6344863633652 98.69161908997
	107 1.07 25.6679084466039 94.6556387351718
	108 1.08 24.7407567025028 90.804744101767
	109 1.09 23.8272933774771 87.0424919424945
	110 1.1 22.9746938084833 83.501083250349
	111 1.11 22.1568053467682 80.0995862713648
	112 1.12 21.372249301539 76.8339257499533
	113 1.13 20.6196874341871 73.7000865054019
	114 1.14 19.8978213575361 70.6941134318681
	115 1.15 19.2053919350916 67.8121114983956
	116 1.16 18.5411786802966 65.0502457488983
	117 1.17 17.9039991557794 62.4047413021631
	118 1.18 17.2927083726064 59.8718833518619
	119 1.19 16.7061981895337 57.4480171665332
	120 1.2 16.1433967122567 55.1295480895992
	121 1.21 15.6032676926612 52.9129415393513
	122 1.22 15.0848099280771 50.7947230089626
	123 1.23 14.5870566605305 48.7714780664787
	124 1.24 14.1090749759875 46.8398523548244
	125 1.25 13.6499652036138 44.9965515917961
	126 1.26 13.2088603150229 43.2383415700692
	127 1.27 12.784925323525 41.5620481571964
	128 1.28 12.3773566833817 39.9645572956038
	129 1.29 11.9853816890583 38.4428150025965
	130 1.3 11.60825787447 36.9938273703497
	131 1.31 11.2452724122346 35.6146605659201
	132 1.32 10.8957415129272 34.3024408312399
	133 1.33 10.5590098243284 33.0543544831148
	134 1.34 10.234449830679 31.8676479132323
	135 1.35 9.92146125192414 30.739627588146
	136 1.36 9.61947044297006 29.6676600492951
	137 1.37 9.32792979293674 28.6491719129885
	138 1.38 9.04631712440562 27.6816498704143
	139 1.39 8.77413509267092 26.7626406876384
	140 1.4 8.51091058499253 25.8897512055996
	141 1.41 8.25619411984519 25.0606483401084
	142 1.42 8.00955924617449 24.2730590818669
	143 1.43 7.77060194264106 23.524770496429
	144 1.44 7.53894001687615 22.8136297242495
	145 1.45 7.31421250473534 22.1375439806457
	146 1.46 7.09607906954318 21.4944805558102
	147 1.47 6.88421940134788 20.8824668148159
	148 1.48 6.678332616175 20.2995901976151
	149 1.49 6.47813665527576 19.743998219024
	150 1.5 6.28336768437487 19.2138984687485
	151 1.51 6.09377949293196 18.7075586113629
	152 1.52 5.90914289338127 18.2233063863173
	153 1.53 5.72924512039265 17.759529607943
	154 1.54 5.55388923011117 17.3146761654411
	155 1.55 5.38289349942409 16.8872540228954
	156 1.56 5.21609082520001 16.4758312192575
	157 1.57 5.05332812353902 16.0790358683639
	158 1.58 4.89446572903546 15.6955561589207
	159 1.59 4.73937679401809 15.3241403545121
	160 1.6 4.58794668780786 14.9635967935988
	161 1.61 4.44007239596442 14.6127938895147
	162 1.62 4.29566191954302 14.2706601304803
	163 1.63 4.15463367433779 13.9361840795741
	164 1.64 4.01691589014092 13.6084143747644
	165 1.65 3.88244600998598 13.2864597288958
	166 1.66 3.75117008941481 12.9694889296766
	167 1.67 3.62304219570535 12.6567308397093
	168 1.68 3.49802380713948 12.3474743964548
	169 1.69 3.37608321225264 12.04106861226
	170 1.7 3.25719490908079 11.7369225743464
	171 1.71 3.14133900441368 11.4345054448136
	172 1.72 3.02850061304264 11.1333464606264
	173 1.73 2.91866925702027 10.8330349336425
	174 1.74 2.81183826489826 10.533220250582
	175 1.75 2.70800417099883 10.233611873045
	176 1.76 2.60716611463897 9.93397933750975
	177 1.77 2.50932523941003 9.63415225533254
	178 1.78 2.41448409240832 9.3340203127359
	179 1.79 2.3226460234938 9.03353327083141
	180 1.8 2.23381458454253 8.732700965596
	181 1.81 2.14799292869986 8.43159330788831
	182 1.82 2.06518320961743 8.13034028344418
	183 1.83 1.98538598072548 7.82913195286937
	184 1.84 1.90859959447164 7.52821845164772
	185 1.85 1.83481960157053 7.2279099901466
	186 1.86 1.7640381502589 6.92857685359786
	187 1.87 1.69624338555161 6.63064940211416
	188 1.88 1.63141884849222 6.33461807069079
	189 1.89 1.56954287538349 6.04103336918388
	190 1.9 1.51058799706618 5.75050588234672
	191 1.91 1.45452033816503 5.46370626978796
	192 1.92 1.40129901631838 5.18136526601165
	193 1.93 1.35087554145878 4.90427368037354
	194 1.94 1.30319321504351 4.63328239712837
	195 1.95 1.25818652931969 4.36930237539354
	196 1.96 1.21578056655756 4.11330464916909
	197 1.97 1.17589039832831 3.86632032733041
	198 1.98 1.13842048472736 3.62944059362462
	199 1.99 1.10326407363948 3.4038167066833
	200 2 1.07030260000113 3.19065999999702
	201 2.01 1.03940508502285 2.99124188195356
	202 2.02 1.01042753546074 2.80689383580147
	203 2.03 0.98321234287971 2.63900741967382
	204 2.04 0.957587682867711 2.48903426657353
	205 2.05 0.93336691431989 2.35848608439528
	206 2.06 0.910347978676441 2.24893465587638
	207 2.07 0.888312799175878 2.16201183866769
	208 2.08 0.867026680100139 2.09940956527362
	209 2.09 0.846311972535292 2.0501194750481
	210 2.1 0.826052090711088 2.00205155230487
	211 2.11 0.806267097861257 1.95513674544071
	212 2.12 0.786945609506685 1.90934585391834
	213 2.13 0.7680765291529 1.86465047725327
	214 2.14 0.749649040410966 1.82102299086693
	215 2.15 0.731652599355765 1.77843652275056
	216 2.16 0.714076927113717 1.73686493090964
	217 2.17 0.696912002672274 1.69628278155967
	218 2.18 0.680148055903811 1.65666532804561
	219 2.19 0.663775560796824 1.61798849045792
	220 2.2 0.647785228887586 1.5802288359199
	221 2.21 0.632168002885678 1.54336355952145
	222 2.22 0.616915050487049 1.50737046587586
	223 2.23 0.602017758368489 1.47222795127685
	224 2.24 0.587467726357617 1.43791498643425
	225 2.25 0.573256761772716 1.40441109976729
	226 2.26 0.559376873926913 1.37169636123572
	227 2.27 0.54582026879146 1.33975136668933
	228 2.28 0.532579343812991 1.30855722271748
	229 2.29 0.519646682879861 1.27809553198093
	230 2.3 0.507015051432831 1.24834837900889
	231 2.31 0.494677391715517 1.21929831644497
	232 2.32 0.482626818160208 1.19092835172618
	233 2.33 0.470856612904789 1.16322193418007
	234 2.34 0.459360221436662 1.1361629425252
	235 2.35 0.448131248359705 1.10973567276124
	236 2.36 0.437163453280438 1.08392482643501
	237 2.37 0.426450746809703 1.05871549926971
	238 2.38 0.415987186676291 1.0340931701448
	239 2.39 0.405766973949056 1.01004369041464
	240 2.4 0.395784449364215 0.986553273554313
	241 2.41 0.38603408975458 0.963608485121541
	242 2.42 0.376510504577652 0.941196233024116
	243 2.43 0.367208432539548 0.919303758082476
	244 2.44 0.358122738311864 0.897918624877599
	245 2.45 0.349248409338683 0.877028712874665
	246 2.46 0.340580552730998 0.85662220781334
	247 2.47 0.332114392245936 0.83668759335581
	248 2.48 0.323845265348255 0.8172136429841
	249 2.49 0.315768620351645 0.798189412138432
	250 2.5 0.307880013637488 0.779604230588763
	251 2.51 0.300175106948751 0.761447695031842
	252 2.52 0.292649664756829 0.743709661906479
	253 2.53 0.285299551699157 0.726380240419923
	254 2.54 0.278120730085547 0.70944978577854
	255 2.55 0.271109257471214 0.69290889261619
	256 2.56 0.264149883217677 0.704309455966822
	257 2.57 0.257023670963235 0.720548414483017
	258 2.58 0.249746544950963 0.73449858053557
	259 2.59 0.242341191411443 0.746201328856265
	260 2.6 0.234829852474346 0.755704032488528
	261 2.61 0.227234268357011 0.763059628544665
	262 2.62 0.219575623890343 0.768326185205915
	263 2.63 0.211874499363033 0.771566471270733
	264 2.64 0.204150825652343 0.772847529495918
	265 2.65 0.196423843597567 0.772240254912945
	266 2.66 0.188712067560753 0.769818979238484
	267 2.67 0.181033253108439 0.765661062433794
	268 2.68 0.17340436873789 0.759846492402718
	269 2.69 0.165841571561793 0.752457493752577
	270 2.7 0.158360186856416 0.743578146476553
	271 2.71 0.150974691370005 0.733294015350452
	272 2.72 0.14369870028059 0.721691790771177
	273 2.73 0.136544957685405 0.708858941699004
	274 2.74 0.129525330497857 0.69488338130108
	275 2.75 0.122650805622294 0.679853145829612
	276 2.76 0.115931490271846 0.663856087205069
	277 2.77 0.10937661529017 0.646979579712699
	278 2.78 0.102994541334199 0.629310241159726
	279 2.79 0.0967927677717845 0.610933668781077
	280 2.8 0.0907779441455664 0.591934190123306
	281 2.81 0.0849558840523623 0.572394629079895
	282 2.82 0.0793315812859323 0.552396087196204
	283 2.83 0.0739092280900552 0.532017740309284
	284 2.84 0.0686922353684514 0.51133665053656
	285 2.85 0.0636832546982004 0.490427593578163
	286 2.86 0.058884201993894 0.469362901250494
	287 2.87 0.0542962826708072 0.448212319123508
	288 2.88 0.0499200181568738 0.427042879091302
	289 2.89 0.04575527360515 0.405918786664859
	290 2.9 0.0418012866607671 0.384901322737369
	291 2.91 0.0380566971390415 0.364048759536354
	292 2.92 0.0345195774744505 0.343416290443013
	293 2.93 0.0311874638035265 0.323055973327595
	294 2.94 0.0280573875483925 0.303016687020528
	295 2.95 0.0251259073715924 0.283344100512051
	296 2.96 0.0223891413770724 0.264080654448684
	297 2.97 0.0198427994365954 0.245265554472591
	298 2.98 0.017482215525515 0.226934775930029
	299 2.99 0.0153023799566589 0.20912107945741
	300 3 0.0132979714060716 0.191854036938167
	301 3.01 0.0114633886294948 0.175160067310366
	302 3.02 0.009792781773727 0.159062481694054
	303 3.03 0.00828008319235769 0.143581537298372
	304 3.04 0.00691903768080766 0.128734499561665
	305 3.05 0.00570323205109961 0.114535711972949
	306 3.06 0.0046261239723178 0.100996673020243
	307 3.07 0.00368107000826405 0.088126119710232
	308 3.08 0.00286135278937321 0.0759301171045549
	309 3.09 0.00216020726148435 0.0644121533205429
	310 3.1 0.00157084595956787 0.0535732394484653
	311 3.11 0.00108648325995938 0.0434120138431347
	312 3.12 0.000700358570037423 0.0339248502550448
	313 3.13 0.000405758419588332 0.0251059692749879
	314 3.14 0.000196037423311657 0.0169475525761798
	315 3.15 6.46380890244662E-05 0.00943985944932857
	316 3.16 5.1094511057313E-06 0.00257134513861945
	317 3.17 0 0
	318 3.18 0 0
	319 3.19 0 0
	320 3.2 0 0
	321 3.21 0 0
	322 3.22 0 0
	323 3.23 0 0
	324 3.24 0 0
	325 3.25 0 0

examples/snap/W_He_JW2013.table

0 → 120000

+1 −333

Original line number	Original line	Diff line number	Diff line
			../../potentials/W_He_JW2013.table
			No newline at end of file

potentials/He_He_JW2013.table

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Original line number	Original line	Diff line number	Diff line
	# DATE: 2017-02-20 CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63		# DATE: 2017-02-20 UNITS: metal CONTRIBUTOR: Mitchell Wood mitwood@sandia.gov CITATION: Juslin, N. and Wirth, B. D. Journal of Nuclear Materials, 423, (2013) p61-63
	#		#
	# # Helium-Helium potential, courtesy of N. Juslin and A. Kohnert.		# # Helium-Helium potential, courtesy of N. Juslin and A. Kohnert.
	# D.E. Beck, Mol. Phys. 14 (4): 311-315 (1968) as modified by		# D.E. Beck, Mol. Phys. 14 (4): 311-315 (1968) as modified by

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