element(s): ['Si'] AFLOW prototype label: A_tI8_139_h Parameter names: ['a', 'c/a', 'x1'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['6.6881', '0.57703982', '0.8213634'] model name: TorchML_MACE_GuptaTadmorMartiniani_2024_Si__MO_781946209112_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si'] representative atom coordinates = [[0.8213634 0.8213634 0. ]] spacegroup = 139 cell = [[6.6881, 0, 0], [0, 6.6881, 0], [0, 0, 3.8593]] ========================================= Step Time Energy fmax BFGS: 0 01:33:19 -42.751248 0.290820 BFGS: 1 01:34:26 -42.746748 0.290700 BFGS: 2 01:35:32 -42.667329 0.456751 BFGS: 3 01:37:05 -42.408473 1.228259 BFGS: 4 01:38:22 -41.685910 2.286620 BFGS: 5 01:39:13 -40.531528 3.189216 BFGS: 6 01:40:06 -38.906000 4.253100 BFGS: 7 01:40:59 -36.772570 6.251377 BFGS: 8 01:41:46 -34.840503 8.377800 BFGS: 9 01:42:37 -33.187345 10.385127 BFGS: 10 01:43:32 -31.446372 12.703254 BFGS: 11 01:44:25 -29.545058 15.438657 BFGS: 12 01:45:17 -27.383269 18.506633 BFGS: 13 01:46:08 -24.466221 21.791729 BFGS: 14 01:46:59 -21.354119 24.123292 BFGS: 15 01:47:46 -18.811680 21.889230 BFGS: 16 01:48:37 -17.290880 19.867899 BFGS: 17 01:49:35 -16.020840 20.250461 BFGS: 18 01:50:59 -14.697874 22.298136 BFGS: 19 01:52:16 -13.244357 25.110667 BFGS: 20 01:53:48 -11.670593 27.788231 BFGS: 21 01:55:24 -10.037660 29.911555 BFGS: 22 01:56:48 -8.435371 31.505296 BFGS: 23 01:57:55 -6.879170 32.766137 BFGS: 24 01:58:50 -5.369002 33.884054 BFGS: 25 01:59:49 -3.912051 34.991967 BFGS: 26 02:00:48 -2.537076 36.132255 BFGS: 27 02:01:46 -1.282829 37.255894 BFGS: 28 02:02:46 -0.161786 38.316525 BFGS: 29 02:03:32 0.850117 39.336854 BFGS: 30 02:04:31 1.784380 40.299870 BFGS: 31 02:05:53 2.670545 41.082784 BFGS: 32 02:07:14 3.534833 41.536671 BFGS: 33 02:08:47 4.400311 41.732438 BFGS: 34 02:10:01 5.297127 42.081642 BFGS: 35 02:10:57 6.255553 42.957328 BFGS: 36 02:11:54 7.364608 43.750169 BFGS: 37 02:12:46 8.512230 45.294451 BFGS: 38 02:13:41 9.754436 52.809036 BFGS: 39 02:14:34 11.359701 56.526940 BFGS: 40 02:15:26 13.623625 48.620312 BFGS: 41 02:16:19 -3.838659 395.987351 BFGS: 42 02:17:14 13.603361 82.653186 BFGS: 43 02:18:06 14.066505 24.890357 BFGS: 44 02:19:21 15.563477 79.285758 BFGS: 45 02:20:21 16.463314 86.658391 BFGS: 46 02:21:12 17.912408 88.315175 BFGS: 47 02:22:09 20.146791 131.046460 BFGS: 48 02:23:00 24.178091 255.489811 BFGS: 49 02:23:52 32.136993 386.210420 BFGS: 50 02:24:43 38.113375 170.848030 BFGS: 51 02:25:35 39.131148 199.707901 BFGS: 52 02:26:29 41.796225 275.853480 BFGS: 53 02:27:21 -12.655694 24533.521453 BFGS: 54 02:28:14 42.640354 64.689182 BFGS: 55 02:29:04 43.050497 52.589620 BFGS: 56 02:29:56 43.837548 257.473172 BFGS: 57 02:30:43 44.180884 186.343434 BFGS: 58 02:31:31 44.260712 162.649213 BFGS: 59 02:32:23 44.503588 116.813007 BFGS: 60 02:33:11 45.100287 52.906058 BFGS: 61 02:34:03 47.391897 98.417756 BFGS: 62 02:34:52 50.955182 246.157303 BFGS: 63 02:35:38 50.717799 120.226671 BFGS: 64 02:36:28 53.044269 123.180455 BFGS: 65 02:37:18 63.191961 948.660723 BFGS: 66 02:38:06 67.078925 646.084373 BFGS: 67 02:39:24 81.522296 692.768293 BFGS: 68 02:41:00 -76.161952 7059.455132 BFGS: 69 02:42:39 84.684502 364.985945 BFGS: 70 02:44:16 85.580807 359.284706 BFGS: 71 02:45:23 -91.869098 10066.138170 BFGS: 72 02:46:12 86.897358 463.578429 BFGS: 73 02:47:02 87.721541 463.584092 BFGS: 74 02:47:53 -166.248188 15058.294846 BFGS: 75 02:48:41 89.111855 579.343982 BFGS: 76 02:49:32 90.586013 948.602508 BFGS: 77 02:50:23 27.450058 8966.013449 BFGS: 78 02:51:13 91.591193 833.761584 BFGS: 79 02:52:17 92.750235 882.461562 BFGS: 80 02:53:20 -76.060410 15741.430169 BFGS: 81 02:54:08 93.851958 730.229015 BFGS: 82 02:54:55 93.216215 2533.037454 BFGS: 83 02:55:39 94.174537 475.457458 BFGS: 84 02:56:32 94.315750 167.806786 BFGS: 85 02:57:18 94.428192 1012.784008 BFGS: 86 02:57:59 94.513370 368.706634 BFGS: 87 02:58:41 94.582018 211.810505 BFGS: 88 02:59:27 94.641749 239.943122 BFGS: 89 03:00:13 94.644047 233.282169 BFGS: 90 03:01:00 94.644681 215.895407 BFGS: 91 03:01:48 94.645308 197.835304 BFGS: 92 03:02:36 94.645772 190.466218 BFGS: 93 03:03:25 94.647966 168.673671 BFGS: 94 03:04:27 94.652698 140.547506 BFGS: 95 03:05:16 94.665842 93.686387 BFGS: 96 03:06:31 94.698638 95.040008 BFGS: 97 03:07:39 94.782647 112.561443 BFGS: 98 03:08:26 94.992625 193.224554 BFGS: 99 03:09:14 95.515634 327.182684 BFGS: 100 03:10:03 96.830135 503.399055 BFGS: 101 03:10:48 100.560693 257.233926 BFGS: 102 03:11:34 107.241358 985.763321 BFGS: 103 03:12:22 118.719000 873.475103 BFGS: 104 03:13:12 133.405346 399.935037 BFGS: 105 03:13:55 147.059463 285.869083 BFGS: 106 03:14:42 147.797469 1937.257200 BFGS: 107 03:15:26 150.216085 1817.989874 BFGS: 108 03:16:15 148.944058 322.285459 BFGS: 109 03:16:58 152.334163 1517.945055 BFGS: 110 03:17:45 153.249901 1397.922078 BFGS: 111 03:18:29 172.738948 1077.284063 BFGS: 112 03:19:19 187.047147 1716.094253 BFGS: 113 03:20:05 199.135458 2371.999203 BFGS: 114 03:20:51 211.002095 2992.980730 BFGS: 115 03:21:35 224.391113 3703.252037 BFGS: 116 03:22:20 248.665065 4742.716303 BFGS: 117 03:23:05 43.341753 23597.349559 BFGS: 118 03:23:49 257.226098 5031.754897 BFGS: 119 03:24:34 246.958923 19402.096488 BFGS: 120 03:25:17 259.282868 5194.456575 BFGS: 121 03:26:00 260.973831 5790.005087 BFGS: 122 03:26:45 -304.785723 45202.425942 BFGS: 123 03:27:30 227.300110 21000.591638 BFGS: 124 03:28:16 192.761628 3484.892906 BFGS: 125 03:29:01 200.494894 3625.507227 BFGS: 126 03:29:44 -1087.967137 83153.084595 BFGS: 127 03:30:30 207.382089 3746.516139 BFGS: 128 03:31:16 214.525778 3874.325470 BFGS: 129 03:32:01 -1410.136225 97310.791641 BFGS: 130 03:32:44 221.489208 3998.713566 BFGS: 131 03:33:32 228.708823 4129.643073 BFGS: 132 03:34:17 -1673.711824 107987.194856 BFGS: 133 03:34:59 236.015281 4264.867249 BFGS: 134 03:35:43 243.609332 4407.412782 BFGS: 135 03:36:26 -1879.961942 115672.886047 BFGS: 136 03:37:09 251.573435 4562.308929 BFGS: 137 03:37:53 259.891819 4727.688742 BFGS: 138 03:38:34 -2038.358368 121058.704182 BFGS: 139 03:39:16 258.158073 23729.170043 BFGS: 140 03:39:58 211.702203 3741.397234 BFGS: 141 03:40:42 217.570354 3851.029965 BFGS: 142 03:41:24 -1002.209873 77612.428208 BFGS: 143 03:42:16 225.360305 3998.200536 BFGS: 144 03:43:02 233.493187 4154.379934 BFGS: 145 03:43:49 -1260.731169 88245.341171 BFGS: 146 03:44:33 241.864486 4318.811559 BFGS: 147 03:45:14 250.632692 4493.745927 BFGS: 148 03:45:59 -1502.003632 97788.220282 BFGS: 149 03:46:41 259.897177 4685.097092 BFGS: 150 03:47:21 256.301694 23416.958385 BFGS: 151 03:48:02 261.405715 4718.608232 BFGS: 152 03:48:42 262.698485 4779.803883 BFGS: 153 03:49:20 -459.620752 56113.981020 BFGS: 154 03:49:59 250.500420 22833.580611 BFGS: 155 03:50:38 204.376286 3679.802802 BFGS: 156 03:51:20 211.610833 3803.953431 BFGS: 157 03:52:01 -1027.326399 80836.905398 BFGS: 158 03:52:43 218.887977 3929.521175 BFGS: 159 03:53:20 226.384111 4060.045097 BFGS: 160 03:53:57 -1311.443253 92814.402080 BFGS: 161 03:54:37 233.834932 4191.254241 BFGS: 162 03:55:18 241.516630 4327.675768 BFGS: 163 03:55:58 -1584.665393 103991.989317 BFGS: 164 03:56:39 249.279035 4468.064465 BFGS: 165 03:57:22 257.294896 4614.337984 BFGS: 166 03:58:04 -1839.664259 114113.016164 BFGS: 167 03:58:44 265.838475 6387.976836 BFGS: 168 03:59:24 221.238692 24019.469408 BFGS: 169 04:00:06 267.227974 12887.098082 BFGS: 170 04:00:46 257.170550 4602.440668 BFGS: 171 04:01:22 259.766391 4650.922799 BFGS: 172 04:02:06 -1789.052246 111615.572647 BFGS: 173 04:02:48 265.991813 19759.692683 BFGS: 174 04:03:31 223.089268 3958.956154 BFGS: 175 04:04:13 229.277797 4070.786463 BFGS: 176 04:04:54 -1076.837105 81717.101164 BFGS: 177 04:05:35 237.258886 4216.832089 BFGS: 178 04:06:16 245.509186 4369.487041 BFGS: 179 04:06:57 -1342.919409 92630.811469 BFGS: 180 04:07:37 253.946704 4528.627648 BFGS: 181 04:08:17 262.690034 4717.765595 BFGS: 182 04:08:55 -1606.958711 103233.539889 BFGS: 183 04:09:34 247.914684 23004.687489 BFGS: 184 04:10:15 214.131337 3770.399947 BFGS: 185 04:10:52 220.467750 3885.312511 BFGS: 186 04:11:29 -772.133909 68311.762926 BFGS: 187 04:11:58 228.488346 4032.425013 BFGS: 188 04:12:27 236.769521 4186.303198 BFGS: 189 04:12:56 -1028.370781 78969.162962 BFGS: 190 04:13:25 245.238308 4346.257853 BFGS: 191 04:13:54 254.000854 4513.804116 BFGS: 192 04:14:24 -1290.417028 89638.201493 BFGS: 193 04:14:59 263.088856 4726.458681 BFGS: 194 04:15:29 244.268157 23147.332357 BFGS: 195 04:15:59 264.633459 5050.275503 BFGS: 196 04:16:28 266.251350 6535.516128 BFGS: 197 04:17:03 230.780665 24162.056083 BFGS: 198 04:17:32 268.079258 7842.169733 BFGS: 199 04:18:02 264.339504 4963.329829 BFGS: 200 04:18:33 265.955521 6156.660077 BFGS: 201 04:19:01 238.143783 23900.877851 BFGS: 202 04:19:30 268.375013 2793.002937 BFGS: 203 04:20:00 267.789007 11841.645531 BFGS: 204 04:20:30 268.433271 605.799454 BFGS: 205 04:21:00 268.440490 133.287139 BFGS: 206 04:21:31 268.455990 858.987159 BFGS: 207 04:22:01 268.483662 1861.814606 BFGS: 208 04:22:30 268.575418 3962.486835 BFGS: 209 04:23:01 268.799849 6977.213187 BFGS: 210 04:23:29 269.420745 11020.658182 BFGS: 211 04:23:57 270.819118 11085.047037 BFGS: 212 04:24:28 271.152082 1278.854049 BFGS: 213 04:24:56 271.332123 3530.986640 BFGS: 214 04:25:26 271.373591 2139.714083 BFGS: 215 04:25:54 271.399224 126.577131 BFGS: 216 04:26:24 271.401906 180.897423 BFGS: 217 04:26:54 271.410644 844.110030 BFGS: 218 04:27:24 271.428338 1629.078390 BFGS: 219 04:27:56 271.474527 2759.320610 BFGS: 220 04:28:26 271.572520 3826.079039 BFGS: 221 04:28:55 271.730211 3867.545965 BFGS: 222 04:29:25 271.812933 2035.025971 BFGS: 223 04:29:54 271.841155 1566.756207 BFGS: 224 04:30:22 271.863463 146.015760 BFGS: 225 04:30:51 271.863633 26.029222 BFGS: 226 04:31:19 271.863639 1.211156 BFGS: 227 04:31:49 271.863639 0.395177 BFGS: 228 04:32:18 271.863639 0.001138 BFGS: 229 04:32:48 271.863639 0.000006 BFGS: 230 04:33:17 271.863639 0.000000 BFGS: 231 04:33:46 271.863639 0.000000 BFGS: 232 04:34:15 271.863639 0.000000 BFGS: 233 04:34:45 271.863639 0.000000 BFGS: 234 04:35:16 271.863639 0.000000 BFGS: 235 04:35:46 271.863639 0.000000 BFGS: 236 04:35:46 271.863639 0.000000 BFGS: 237 04:36:16 271.863639 0.000000 BFGS: 238 04:36:45 271.863639 0.000000 BFGS: 239 04:37:16 271.863639 0.000000 BFGS: 240 04:37:44 271.863639 0.000000 BFGS: 241 04:38:15 271.863639 0.000000 Minimization converged after 241 steps. Maximum force component: 1.1556711269463104e-11 eV/Angstrom Maximum stress component: 3.611513845323596e-12 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.72322951 0.72322951 0. ] [0.27677049 0.27677049 0. ] [0.27677049 0.72322951 0. ] [0.72322951 0.27677049 0. ] [0.22322951 0.22322951 0.5 ] [0.77677049 0.77677049 0.5 ] [0.77677049 0.22322951 0.5 ] [0.22322951 0.77677049 0.5 ]] cellpar = Cell([[6.59404542845337, -3.043922296234251e-30, 2.486250978777466e-30], [-3.0531060810460782e-30, 6.594045428453371, 4.961457545000906e-17], [-1.8757848562750436e-30, 2.3211056850052785e-17, 3.0071998286430053]]) forces = [[ 1.15274278e-11 1.15530508e-11 8.69268674e-29] [-1.15244995e-11 -1.15296241e-11 -8.67506010e-29] [-1.15567113e-11 1.15420695e-11 8.68442425e-29] [ 1.15318203e-11 -1.15406054e-11 -8.68332259e-29] [ 1.15406054e-11 1.15325524e-11 8.67726343e-29] [-1.15406054e-11 -1.15325524e-11 -8.67726343e-29] [-1.15398733e-11 1.15464621e-11 8.68772925e-29] [ 1.15340166e-11 -1.15406054e-11 -8.68332259e-29]] stress = [-1.03748341e-12 -1.03748341e-12 3.61151385e-12 -4.42093685e-28 -4.88840763e-28 6.28452938e-44] energy per atom = 39.236296521106226 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0