element(s): ['Si'] AFLOW prototype label: A_hP40_191_hjmno Parameter names: ['a', 'c/a', 'z1', 'x2', 'x3', 'x4', 'z4', 'x5', 'z5'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.2149', '1.0165836', '0.61228571', '0.75779551', '0.86747065', '0.38051764', '0.81323099', '0.79060657', '0.68780964'] model name: TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.33333333 0.66666667 0.61228571] [0.75779551 0. 0. ] [0.86747065 0.7349413 0.5 ] [0.38051764 0. 0.81323099] [0.79060657 0.58121314 0.68780964]] spacegroup = 191 cell = [[10.2149, 0, 0], [-5.10745, 8.8463628971177, 0], [0, 0, 10.3843]] ========================================= Step Time Energy fmax BFGS: 0 00:08:45 -214.747736 0.522095 BFGS: 1 00:09:32 -214.695794 0.639048 BFGS: 2 00:10:09 -214.240546 1.269762 BFGS: 3 00:10:43 -213.198924 2.054837 BFGS: 4 00:11:08 -211.659748 2.884099 BFGS: 5 00:11:27 -209.633792 3.890118 BFGS: 6 00:11:46 -207.208088 4.929191 BFGS: 7 00:12:03 -204.472859 6.106198 BFGS: 8 00:12:23 -201.359603 8.350613 BFGS: 9 00:12:40 -197.240620 13.874627 BFGS: 10 00:13:08 -191.383152 17.349519 BFGS: 11 00:13:30 -186.056270 12.948676 BFGS: 12 00:13:52 -180.829968 12.946990 BFGS: 13 00:14:11 -174.563338 15.676322 BFGS: 14 00:14:27 -168.612801 14.613516 BFGS: 15 00:14:43 -155.399998 83.621589 BFGS: 16 00:14:59 -14.362532 473.567772 BFGS: 17 00:15:15 -110260.393115 14865435.157423 BFGS: 18 00:15:35 19.138788 154933.861700 BFGS: 19 00:15:52 2564.465468 240750.990763 BFGS: 20 00:16:08 2908.258854 250091.563071 BFGS: 21 00:16:26 3076.962446 253848.211860 BFGS: 22 00:16:42 3150.632678 255560.299240 BFGS: 23 00:16:59 3255.041861 258003.993073 BFGS: 24 00:17:18 3380.235033 260553.183830 BFGS: 25 00:17:35 3647.551363 266592.930283 BFGS: 26 00:17:52 3906.815410 273041.843915 BFGS: 27 00:18:09 4292.293074 282321.920528 BFGS: 28 00:18:24 4615.977336 290493.436364 BFGS: 29 00:18:40 4920.611852 298224.292532 BFGS: 30 00:18:58 5388.332755 309960.835280 BFGS: 31 00:19:15 5909.203845 322938.311485 BFGS: 32 00:19:36 6393.663059 334920.281609 BFGS: 33 00:19:55 6676.408731 356092.474022 BFGS: 34 00:20:44 6822.120401 360113.765146 BFGS: 35 00:21:23 7792.515970 389440.135688 BFGS: 36 00:21:55 8586.950694 413430.979116 BFGS: 37 00:22:39 9153.159224 431701.773386 BFGS: 38 00:23:12 9868.793517 456532.788553 BFGS: 39 00:23:44 10238.849376 135687.849998 BFGS: 40 00:24:21 10636.593387 142078.698837 BFGS: 41 00:24:49 10896.310306 145925.353981 BFGS: 42 00:25:28 11516.122440 154694.042824 BFGS: 43 00:26:12 12293.453308 165347.644917 BFGS: 44 00:26:51 12717.166806 28634.887537 BFGS: 45 00:27:29 13062.843203 73220.531437 BFGS: 46 00:28:08 13237.639944 126004.183085 BFGS: 47 00:28:43 13446.061861 138122.079097 BFGS: 48 00:29:24 13636.849623 135466.901910 BFGS: 49 00:29:47 13897.472087 170362.173029 BFGS: 50 00:30:10 14163.320014 165247.536567 BFGS: 51 00:30:32 14516.070055 111093.279474 BFGS: 52 00:30:56 15028.901984 23477.462455 BFGS: 53 00:31:31 15685.416585 78385.733168 BFGS: 54 00:31:57 16381.515222 68387.477892 BFGS: 55 00:32:26 17127.441310 93049.892933 BFGS: 56 00:32:50 17636.432366 114342.681513 BFGS: 57 00:33:10 18623.825721 101590.116764 BFGS: 58 00:33:32 19365.281258 20052.564646 BFGS: 59 00:33:52 20018.847727 36019.408026 BFGS: 60 00:34:14 20449.404113 45482.040339 BFGS: 61 00:34:36 20738.865563 53867.540811 BFGS: 62 00:34:56 20974.157320 60680.119613 BFGS: 63 00:35:19 21175.093685 66362.505343 BFGS: 64 00:35:39 21381.256142 71600.667771 BFGS: 65 00:36:00 21573.490533 76113.858453 BFGS: 66 00:36:20 21747.750013 79937.673450 BFGS: 67 00:36:40 21909.153108 83286.963805 BFGS: 68 00:37:01 22062.219793 86518.483403 BFGS: 69 00:37:22 22210.237985 88962.425772 BFGS: 70 00:37:43 22356.690447 91266.489799 BFGS: 71 00:38:09 22500.350842 93226.577382 BFGS: 72 00:38:28 22645.995433 94956.839690 BFGS: 73 00:38:49 22787.980221 96053.157946 BFGS: 74 00:39:04 22922.398365 97259.811926 BFGS: 75 00:39:25 23044.279032 98460.646459 BFGS: 76 00:39:51 23166.244397 99342.732200 BFGS: 77 00:40:14 23287.110600 60820.259242 BFGS: 78 00:40:39 23372.661884 63106.323882 BFGS: 79 00:41:01 23468.519626 65063.279731 BFGS: 80 00:41:26 23568.850490 66358.491178 BFGS: 81 00:41:54 23670.264177 67389.104592 BFGS: 82 00:42:18 23751.693182 69006.723124 BFGS: 83 00:42:43 23838.795433 70942.086290 BFGS: 84 00:43:06 23933.037983 73156.535954 BFGS: 85 00:43:33 24033.116072 75813.399349 BFGS: 86 00:43:58 24109.608914 80431.546115 BFGS: 87 00:44:22 24171.487817 84701.680823 BFGS: 88 00:44:52 24236.558926 88328.947734 BFGS: 89 00:45:23 24303.576702 91117.622628 BFGS: 90 00:45:48 24377.543570 95375.788757 BFGS: 91 00:46:14 24435.309848 63885.479454 BFGS: 92 00:46:39 24520.027598 67852.494922 BFGS: 93 00:47:00 24612.873816 74646.582306 BFGS: 94 00:47:17 24742.119523 85574.543418 BFGS: 95 00:47:35 24907.031744 98510.607662 BFGS: 96 00:47:54 25143.870053 114868.972216 BFGS: 97 00:48:12 25294.097074 104903.133377 BFGS: 98 00:48:28 25414.234752 114871.613914 BFGS: 99 00:48:43 25565.005520 129354.663378 BFGS: 100 00:49:00 25752.788554 149134.810417 BFGS: 101 00:49:15 25951.483595 173906.656291 BFGS: 102 00:49:34 26125.398949 202400.407361 BFGS: 103 00:50:08 26569.857887 210075.189299 BFGS: 104 00:50:38 27048.466303 224582.247414 BFGS: 105 00:51:07 27502.467561 243524.625677 BFGS: 106 00:51:30 28220.146341 251369.579560 BFGS: 107 00:51:53 29282.669798 250236.286433 BFGS: 108 00:52:10 30693.145297 247333.794215 BFGS: 109 00:52:32 32528.078382 247815.426228 BFGS: 110 00:52:54 35064.282529 244887.673148 BFGS: 111 00:53:23 38341.547579 246682.206218 BFGS: 112 00:53:47 42741.525899 229772.582877 BFGS: 113 00:54:12 47046.176193 123941.631815 BFGS: 114 00:54:35 51709.909234 113782.732699 BFGS: 115 00:55:01 62189.356391 232256.194556 BFGS: 116 00:55:22 93250.902224 655988.431683 BFGS: 117 00:55:40 208711.677676 1608526.602367 BFGS: 118 00:56:05 408784.031513 3454348.171907 BFGS: 119 00:56:29 570443.981155 4129725.625170 BFGS: 120 00:56:49 735645.656670 5589650.871898 BFGS: 121 00:57:13 1334597.055583 9324683.104863 BFGS: 122 00:57:37 1834686.777553 12751652.413447 BFGS: 123 00:58:00 2006234.409951 13628756.858300 BFGS: 124 00:58:26 8155632.002359 49461623.179471 BFGS: 125 00:58:47 9090469.317020 51825658.800808 BFGS: 126 00:59:09 249049200.477231 8993554444.831379 BFGS: 127 00:59:35 317993858.846640 11164430549.560358 BFGS: 128 01:00:11 321088924.445258 11198805089.631268 BFGS: 129 01:00:56 364869509.402419 11695196232.281605 BFGS: 130 01:01:25 411990138.094888 12046700235.393358 BFGS: 131 01:01:52 440437253.432333 12480733018.012611 BFGS: 132 01:02:23 466351932.560082 12980717176.545261 BFGS: 133 01:03:05 505464006.535005 13692723806.570868 BFGS: 134 01:03:48 582519148.982550 14454995771.619392 BFGS: 135 01:04:40 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438505954708317.937500 726337729528593.500000 BFGS: 9984 00:07:04 438506063794442.187500 726337601989323.125000 BFGS: 9985 00:07:15 438506172881483.187500 726337474450786.500000 BFGS: 9986 00:07:27 438506281967791.500000 726337346911648.625000 BFGS: 9987 00:07:38 438506391053877.500000 726337219372292.375000 BFGS: 9988 00:07:50 438506500140541.937500 726337091833397.500000 BFGS: 9989 00:08:03 438506609225461.562500 726336964293079.000000 BFGS: 9990 00:08:15 438506718311865.187500 726336836753975.875000 BFGS: 9991 00:08:28 438506827399038.562500 726336709215460.750000 BFGS: 9992 00:08:39 438506936486438.250000 726336581677088.875000 BFGS: 9993 00:08:49 438507045572917.375000 726336454137954.500000 BFGS: 9994 00:09:02 438507154659853.687500 726336326599197.750000 BFGS: 9995 00:09:14 438507263746013.562500 726336199059798.250000 BFGS: 9996 00:09:26 438507372832771.625000 726336071520923.750000 BFGS: 9997 00:09:37 438507481919103.812500 726335943981635.125000 BFGS: 9998 00:09:48 438507591005710.125000 726335816442595.125000 BFGS: 9999 00:09:58 438507700092367.625000 726335688903527.500000 BFGS: 10000 00:10:10 438507809178234.812500 726335561363822.125000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 723264739367139.1 eV/Angstrom Maximum stress component: 7009360261584.354 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[3.33333330e-01 6.66666670e-01 6.36469145e-01] [6.66666663e-01 3.33333337e-01 6.36469145e-01] [6.66666663e-01 3.33333337e-01 3.63530855e-01] [3.33333330e-01 6.66666670e-01 3.63530855e-01] [6.91413260e-01 3.33333362e-09 0.00000000e+00] [9.99999997e-01 6.91413266e-01 0.00000000e+00] [3.08586734e-01 3.08586740e-01 9.42771253e-19] [3.08586734e-01 3.33333361e-09 0.00000000e+00] [9.99999997e-01 3.08586740e-01 0.00000000e+00] [6.91413260e-01 6.91413266e-01 2.25795717e-20] [9.33934560e-01 8.67869131e-01 5.00000000e-01] [1.32130869e-01 6.60654397e-02 5.00000000e-01] [9.33934560e-01 6.60654397e-02 5.00000000e-01] [6.60654330e-02 1.32130876e-01 5.00000000e-01] [8.67869124e-01 9.33934567e-01 5.00000000e-01] [6.60654330e-02 9.33934567e-01 5.00000000e-01] [1.97158227e-01 3.33333361e-09 9.37745254e-01] [9.99999997e-01 1.97158234e-01 9.37745254e-01] [8.02841766e-01 8.02841773e-01 9.37745254e-01] [8.02841766e-01 3.33333361e-09 9.37745254e-01] [9.99999997e-01 8.02841773e-01 9.37745254e-01] [1.97158227e-01 1.97158234e-01 9.37745254e-01] [9.99999997e-01 1.97158234e-01 6.22547465e-02] [1.97158227e-01 3.33333361e-09 6.22547465e-02] [8.02841766e-01 8.02841773e-01 6.22547465e-02] [9.99999997e-01 8.02841773e-01 6.22547465e-02] [8.02841766e-01 3.33333361e-09 6.22547465e-02] [1.97158227e-01 1.97158234e-01 6.22547465e-02] [8.28174337e-01 6.56348684e-01 8.33166027e-01] [3.43651316e-01 1.71825663e-01 8.33166027e-01] [8.28174337e-01 1.71825663e-01 8.33166027e-01] [1.71825656e-01 3.43651323e-01 8.33166027e-01] [6.56348677e-01 8.28174344e-01 8.33166027e-01] [1.71825656e-01 8.28174344e-01 8.33166027e-01] [6.56348677e-01 8.28174344e-01 1.66833973e-01] [1.71825656e-01 3.43651323e-01 1.66833973e-01] [1.71825656e-01 8.28174344e-01 1.66833973e-01] [3.43651316e-01 1.71825663e-01 1.66833973e-01] [8.28174337e-01 6.56348684e-01 1.66833973e-01] [8.28174337e-01 1.71825663e-01 1.66833973e-01]] cellpar = Cell([[10.45425972246409, -1.0019809704685507e-17, 3.790637388464175e-23], [-5.227129861232045, 9.05365449741439, -3.1700396834804585e-23], [-5.452625894153194e-23, -6.184785952873566e-23, 9.87895759275081]]) forces = [[ 1.29847050e-08 3.38868880e-12 -5.41275207e+11] [-3.24244183e-09 5.62463723e-09 -5.41275207e+11] [-6.49384625e-09 -3.38868880e-12 5.41275207e+11] [-1.51145180e-08 1.49280528e-08 5.41275207e+11] [ 5.20452962e+14 -4.97385342e-04 1.88712401e-09] [-2.60226481e+14 4.50725487e+14 -1.57816678e-09] [-2.60226481e+14 -4.50725487e+14 -3.08957231e-10] [-5.20452962e+14 4.98104862e-04 -1.88712401e-09] [ 2.60226481e+14 -4.50725487e+14 1.57816678e-09] [ 2.60226481e+14 4.50725487e+14 3.08957231e-10] [ 1.81536627e-04 1.07682268e+12 6.13214802e-09] [-9.32555793e+11 -5.38411338e+11 -2.62331525e-12] [ 9.32555793e+11 -5.38411338e+11 4.13944166e-12] [-3.03606939e-04 -1.07682268e+12 1.51612641e-12] [ 9.32555793e+11 5.38411338e+11 2.62331525e-12] [-9.32555793e+11 5.38411338e+11 -1.84051319e-08] [ 2.27323540e+14 -2.14993997e-04 -7.23264739e+14] [-1.13661770e+14 1.96867960e+14 -7.23264739e+14] [-1.13661770e+14 -1.96867960e+14 -7.23264739e+14] [-2.27323540e+14 2.19320172e-04 -7.23264739e+14] [ 1.13661770e+14 -1.96867960e+14 -7.23264739e+14] [ 1.13661770e+14 1.96867960e+14 -7.23264739e+14] [-1.13661770e+14 1.96867960e+14 7.23264739e+14] [ 2.27323540e+14 -2.16442093e-04 7.23264739e+14] [-1.13661770e+14 -1.96867960e+14 7.23264739e+14] [ 1.13661770e+14 -1.96867960e+14 7.23264739e+14] [-2.27323540e+14 2.12115918e-04 7.23264739e+14] [ 1.13661770e+14 1.96867960e+14 7.23264739e+14] [ 1.19849520e-02 5.17242967e+13 -6.07830479e+13] [-4.47945549e+13 -2.58621483e+13 -6.07830479e+13] [ 4.47945549e+13 -2.58621483e+13 -6.07830479e+13] [ 9.32167637e-04 -5.17242967e+13 -6.07830479e+13] [ 4.47945549e+13 2.58621483e+13 -6.07830479e+13] [-4.47945549e+13 2.58621483e+13 -6.07830479e+13] [ 4.47945549e+13 2.58621483e+13 6.07830479e+13] [-1.19849520e-02 -5.17242967e+13 6.07830479e+13] [-4.47945549e+13 2.58621483e+13 6.07830479e+13] [-4.47945549e+13 -2.58621483e+13 6.07830479e+13] [ 4.17245137e-03 5.17242967e+13 6.07830479e+13] [ 4.47945549e+13 -2.58621483e+13 6.07830479e+13]] stress = [ 3.40505966e+12 3.40505966e+12 -7.00936026e+12 7.21669104e-09 3.70142398e-08 1.77526681e-03] energy per atom = 10962695229461.123 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0