element(s): ['O', 'Si'] AFLOW prototype label: A2B_oF48_70_ce_f Parameter names: ['a', 'b/a', 'c/a', 'x2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.9525', '2.0629865', '0.21895002', '0.74086936', '0.93730469'] model name: Sim_LAMMPS_ReaxFF_ManzanoMoeiniMarinelli_2012_CaSiOH__SM_714124634215_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.125 0.125 0.125 ] [0.38413064 0. 0. ] [0. 0.18769531 0. ]] spacegroup = 70 cell = [[7.9525, 0, 0], [0, 16.4059, 0], [0, 0, 1.7412]] ========================================= Step Time Energy fmax BFGS: 0 19:07:44 511.672898 62.3088 BFGS: 1 19:07:44 498.300822 22.0354 BFGS: 2 19:07:45 486.604319 21.7907 BFGS: 3 19:07:45 477.661085 21.5777 BFGS: 4 19:07:45 470.097140 21.3932 BFGS: 5 19:07:45 463.255545 21.2151 BFGS: 6 19:07:46 456.642380 21.0638 BFGS: 7 19:07:46 449.057899 20.9297 BFGS: 8 19:07:46 436.731751 20.8160 BFGS: 9 19:07:46 426.054162 20.7431 BFGS: 10 19:07:47 409.608566 20.8229 BFGS: 11 19:07:47 403.199022 20.9788 BFGS: 12 19:07:47 398.628306 21.2883 BFGS: 13 19:07:47 394.483410 21.6081 BFGS: 14 19:07:47 390.408107 21.9381 BFGS: 15 19:07:48 386.356621 22.3592 BFGS: 16 19:07:48 382.262109 22.8467 BFGS: 17 19:07:48 378.077907 23.4142 BFGS: 18 19:07:48 373.850570 24.0636 BFGS: 19 19:07:48 369.541070 24.8081 BFGS: 20 19:07:49 365.101738 25.6597 BFGS: 21 19:07:49 360.487341 26.6038 BFGS: 22 19:07:49 355.683050 27.5152 BFGS: 23 19:07:49 350.793888 27.9840 BFGS: 24 19:07:50 346.199690 28.0434 BFGS: 25 19:07:50 341.908603 28.1913 BFGS: 26 19:07:50 337.463205 28.8414 BFGS: 27 19:07:50 332.823261 29.6188 BFGS: 28 19:07:50 327.968353 30.3341 BFGS: 29 19:07:51 322.960523 30.9180 BFGS: 30 19:07:51 317.869278 31.3562 BFGS: 31 19:07:51 312.806282 31.6220 BFGS: 32 19:07:51 307.834002 31.7439 BFGS: 33 19:07:51 303.007102 31.7075 BFGS: 34 19:07:52 298.326256 31.5254 BFGS: 35 19:07:52 293.777232 31.2135 BFGS: 36 19:07:52 289.323190 30.7866 BFGS: 37 19:07:52 284.903539 30.2526 BFGS: 38 19:07:52 280.441319 29.6103 BFGS: 39 19:07:53 275.947892 28.8771 BFGS: 40 19:07:53 271.454324 28.0707 BFGS: 41 19:07:53 267.017669 27.2175 BFGS: 42 19:07:53 262.837907 26.3848 BFGS: 43 19:07:53 258.972244 25.6156 BFGS: 44 19:07:54 255.392800 24.9359 BFGS: 45 19:07:54 252.034421 24.3329 BFGS: 46 19:07:54 248.879962 23.8061 BFGS: 47 19:07:54 245.897286 23.3457 BFGS: 48 19:07:54 243.061863 22.9417 BFGS: 49 19:07:54 240.354783 22.5853 BFGS: 50 19:07:55 237.761177 22.2689 BFGS: 51 19:07:55 235.269068 21.9987 BFGS: 52 19:07:55 232.868566 21.7545 BFGS: 53 19:07:55 230.905800 21.5740 BFGS: 54 19:07:55 228.663237 21.3664 BFGS: 55 19:07:56 226.489861 21.1743 BFGS: 56 19:07:56 224.380147 20.9959 BFGS: 57 19:07:56 222.329141 20.8296 BFGS: 58 19:07:56 220.332364 20.6739 BFGS: 59 19:07:56 218.385743 20.5276 BFGS: 60 19:07:57 216.485562 20.3896 BFGS: 61 19:07:57 214.628418 20.2591 BFGS: 62 19:07:57 212.811194 20.1353 BFGS: 63 19:07:57 211.031028 20.0173 BFGS: 64 19:07:57 209.285353 19.9072 BFGS: 65 19:07:57 207.571877 19.8010 BFGS: 66 19:07:58 205.887974 19.6983 BFGS: 67 19:07:58 204.231624 19.5994 BFGS: 68 19:07:58 202.600958 19.5040 BFGS: 69 19:07:58 200.994260 19.4119 BFGS: 70 19:07:58 199.409961 19.3228 BFGS: 71 19:07:58 197.846617 19.2364 BFGS: 72 19:07:59 196.302904 19.1527 BFGS: 73 19:07:59 194.778081 19.0601 BFGS: 74 19:07:59 193.276983 18.9825 BFGS: 75 19:07:59 191.791105 18.9068 BFGS: 76 19:07:59 190.319641 18.8329 BFGS: 77 19:07:59 188.861838 18.7606 BFGS: 78 19:08:00 187.416995 18.6899 BFGS: 79 19:08:00 185.984456 18.6207 BFGS: 80 19:08:00 184.563610 18.5529 BFGS: 81 19:08:00 183.153887 18.4864 BFGS: 82 19:08:00 181.754756 18.4211 BFGS: 83 19:08:00 180.365721 18.3571 BFGS: 84 19:08:01 178.986320 18.2942 BFGS: 85 19:08:01 177.616120 18.2323 BFGS: 86 19:08:01 176.254720 18.1715 BFGS: 87 19:08:01 174.901744 18.1117 BFGS: 88 19:08:01 173.556841 18.0528 BFGS: 89 19:08:01 172.219683 17.9947 BFGS: 90 19:08:02 170.890061 17.9377 BFGS: 91 19:08:02 169.567491 17.8814 BFGS: 92 19:08:02 168.251803 17.8258 BFGS: 93 19:08:02 166.942748 17.7710 BFGS: 94 19:08:02 165.640092 17.7169 BFGS: 95 19:08:02 164.343616 17.6636 BFGS: 96 19:08:03 163.053117 17.6108 BFGS: 97 19:08:03 161.768402 17.5588 BFGS: 98 19:08:03 160.489292 17.5073 BFGS: 99 19:08:03 159.215618 17.4565 BFGS: 100 19:08:03 157.947225 17.4615 BFGS: 101 19:08:03 156.683963 17.5227 BFGS: 102 19:08:04 155.425696 17.5823 BFGS: 103 19:08:04 154.173416 17.6539 BFGS: 104 19:08:04 152.927225 17.7096 BFGS: 105 19:08:04 151.685706 17.7635 BFGS: 106 19:08:04 150.448611 17.8159 BFGS: 107 19:08:04 149.215843 17.8669 BFGS: 108 19:08:05 147.987310 17.9164 BFGS: 109 19:08:05 146.762927 17.9645 BFGS: 110 19:08:05 145.542614 18.0112 BFGS: 111 19:08:05 144.326295 18.0565 BFGS: 112 19:08:05 143.113900 18.1006 BFGS: 113 19:08:05 141.905362 18.1434 BFGS: 114 19:08:05 140.700620 18.1850 BFGS: 115 19:08:06 139.499614 18.2254 BFGS: 116 19:08:06 138.304367 18.2642 BFGS: 117 19:08:06 137.107937 18.3031 BFGS: 118 19:08:06 135.914941 18.3407 BFGS: 119 19:08:06 134.725366 18.3769 BFGS: 120 19:08:06 133.539199 18.4120 BFGS: 121 19:08:07 132.356424 18.4458 BFGS: 122 19:08:07 131.177026 18.4785 BFGS: 123 19:08:07 130.000986 18.5102 BFGS: 124 19:08:07 128.828287 18.5407 BFGS: 125 19:08:07 127.658911 18.5703 BFGS: 126 19:08:07 126.492840 18.5989 BFGS: 127 19:08:08 125.330056 18.6265 BFGS: 128 19:08:08 124.170539 18.6533 BFGS: 129 19:08:08 123.014274 18.6791 BFGS: 130 19:08:08 121.861240 18.7041 BFGS: 131 19:08:08 120.711422 18.7283 BFGS: 132 19:08:08 119.564802 18.7517 BFGS: 133 19:08:08 118.421364 18.7743 BFGS: 134 19:08:09 117.281096 18.7962 BFGS: 135 19:08:09 116.143978 18.8173 BFGS: 136 19:08:09 115.010005 18.8379 BFGS: 137 19:08:09 113.879602 18.8593 BFGS: 138 19:08:09 112.752793 18.8781 BFGS: 139 19:08:09 111.629050 18.8962 BFGS: 140 19:08:09 110.508355 18.9137 BFGS: 141 19:08:10 109.390694 18.9306 BFGS: 142 19:08:10 108.276051 18.9469 BFGS: 143 19:08:10 107.164411 18.9626 BFGS: 144 19:08:10 106.055759 18.9778 BFGS: 145 19:08:10 104.950082 18.9924 BFGS: 146 19:08:10 103.847364 19.0065 BFGS: 147 19:08:11 102.747593 19.0201 BFGS: 148 19:08:11 101.650754 19.0332 BFGS: 149 19:08:11 100.556835 19.0457 BFGS: 150 19:08:11 99.465822 19.0579 BFGS: 151 19:08:11 98.377702 19.0695 BFGS: 152 19:08:11 97.292462 19.0807 BFGS: 153 19:08:11 96.210090 19.0915 BFGS: 154 19:08:11 95.130572 19.1018 BFGS: 155 19:08:12 94.053896 19.1118 BFGS: 156 19:08:12 92.980049 19.1213 BFGS: 157 19:08:12 91.909019 19.1304 BFGS: 158 19:08:12 90.840792 19.1392 BFGS: 159 19:08:12 89.775355 19.1475 BFGS: 160 19:08:12 88.712697 19.1555 BFGS: 161 19:08:12 87.652803 19.1632 BFGS: 162 19:08:13 86.595661 19.1705 BFGS: 163 19:08:13 85.541256 19.1775 BFGS: 164 19:08:13 84.489577 19.1842 BFGS: 165 19:08:13 83.440608 19.1905 BFGS: 166 19:08:13 82.394337 19.1965 BFGS: 167 19:08:13 81.350748 19.2023 BFGS: 168 19:08:13 80.309828 19.2077 BFGS: 169 19:08:13 79.271561 19.2129 BFGS: 170 19:08:14 78.235934 19.2178 BFGS: 171 19:08:14 77.202931 19.2225 BFGS: 172 19:08:14 76.172535 19.2268 BFGS: 173 19:08:14 75.144733 19.2310 BFGS: 174 19:08:14 74.119507 19.2349 BFGS: 175 19:08:14 73.096841 19.2385 BFGS: 176 19:08:14 72.076718 19.2419 BFGS: 177 19:08:15 71.059539 19.2448 BFGS: 178 19:08:15 70.041529 19.2452 BFGS: 179 19:08:15 69.026375 19.2456 BFGS: 180 19:08:15 68.014015 19.2461 BFGS: 181 19:08:15 67.004394 19.2466 BFGS: 182 19:08:15 65.997458 19.2471 BFGS: 183 19:08:15 64.993157 19.2476 BFGS: 184 19:08:15 63.991444 19.2481 BFGS: 185 19:08:16 62.992275 19.2485 BFGS: 186 19:08:16 61.995606 19.2489 BFGS: 187 19:08:16 61.001396 19.2492 BFGS: 188 19:08:16 60.009606 19.2495 BFGS: 189 19:08:16 59.031603 19.2205 BFGS: 190 19:08:16 58.044295 19.1488 BFGS: 191 19:08:16 57.065695 19.1496 BFGS: 192 19:08:16 56.089202 19.1503 BFGS: 193 19:08:17 55.114696 19.1508 BFGS: 194 19:08:17 54.142311 19.1513 BFGS: 195 19:08:17 53.171925 19.1516 BFGS: 196 19:08:17 52.203503 19.1517 BFGS: 197 19:08:17 51.237007 19.1517 BFGS: 198 19:08:17 50.272398 19.1516 BFGS: 199 19:08:17 49.309636 19.1513 BFGS: 200 19:08:17 48.348677 19.1508 BFGS: 201 19:08:18 47.389474 19.1502 BFGS: 202 19:08:18 46.431980 19.1494 BFGS: 203 19:08:18 45.476138 19.1484 BFGS: 204 19:08:18 44.521889 19.1472 BFGS: 205 19:08:18 43.569167 19.1458 BFGS: 206 19:08:18 42.617894 19.1441 BFGS: 207 19:08:18 41.667984 19.1422 BFGS: 208 19:08:18 40.719334 19.1400 BFGS: 209 19:08:19 39.771817 19.1375 BFGS: 210 19:08:19 38.825223 19.1347 BFGS: 211 19:08:19 37.878304 19.1313 BFGS: 212 19:08:19 36.929476 19.1269 BFGS: 213 19:08:19 35.983048 19.1231 BFGS: 214 19:08:19 35.029596 19.1174 BFGS: 215 19:08:19 34.066233 19.1094 BFGS: 216 19:08:19 33.089519 19.0985 BFGS: 217 19:08:20 32.095328 19.0840 BFGS: 218 19:08:20 31.078681 19.0648 BFGS: 219 19:08:20 30.033547 19.0399 BFGS: 220 19:08:20 28.952617 19.0078 BFGS: 221 19:08:20 27.827097 18.9667 BFGS: 222 19:08:20 26.645048 18.9139 BFGS: 223 19:08:20 25.398507 18.8478 BFGS: 224 19:08:20 24.075468 18.7652 BFGS: 225 19:08:21 22.671831 18.6647 BFGS: 226 19:08:21 21.200002 18.5487 BFGS: 227 19:08:21 19.701671 18.4279 BFGS: 228 19:08:21 18.236186 18.3183 BFGS: 229 19:08:21 16.822062 18.2273 BFGS: 230 19:08:21 15.462152 18.1588 BFGS: 231 19:08:21 14.145325 18.1119 BFGS: 232 19:08:21 12.856638 18.0824 BFGS: 233 19:08:22 11.584158 18.0659 BFGS: 234 19:08:22 10.320357 18.0583 BFGS: 235 19:08:22 9.060698 18.0567 BFGS: 236 19:08:22 7.802969 18.0588 BFGS: 237 19:08:22 6.546036 18.0631 BFGS: 238 19:08:22 5.289411 18.0685 BFGS: 239 19:08:22 4.032957 18.0743 BFGS: 240 19:08:22 2.776716 18.0801 BFGS: 241 19:08:22 1.520814 18.0855 BFGS: 242 19:08:23 0.265409 18.0906 BFGS: 243 19:08:23 -0.989342 18.0952 BFGS: 244 19:08:23 -2.243299 18.0996 BFGS: 245 19:08:23 -3.496347 18.1038 BFGS: 246 19:08:23 -4.748400 18.1080 BFGS: 247 19:08:23 -5.999405 18.1125 BFGS: 248 19:08:23 -7.249339 18.1175 BFGS: 249 19:08:23 -8.498206 18.1231 BFGS: 250 19:08:24 -9.746039 18.1296 BFGS: 251 19:08:24 -10.992895 18.1370 BFGS: 252 19:08:24 -12.238852 18.1454 BFGS: 253 19:08:24 -13.484003 18.1547 BFGS: 254 19:08:24 -14.727420 18.1595 BFGS: 255 19:08:24 -15.969914 18.1686 BFGS: 256 19:08:24 -17.212398 18.1768 BFGS: 257 19:08:24 -18.454581 18.1839 BFGS: 258 19:08:24 -19.970375 18.1888 BFGS: 259 19:08:25 -21.211085 18.1901 BFGS: 260 19:08:25 -22.451642 18.1864 BFGS: 261 19:08:25 -23.692036 18.1759 BFGS: 262 19:08:25 -24.932205 18.1567 BFGS: 263 19:08:25 -26.172036 18.1269 BFGS: 264 19:08:25 -27.411356 18.0843 BFGS: 265 19:08:25 -28.649941 18.0272 BFGS: 266 19:08:25 -29.887514 17.9541 BFGS: 267 19:08:25 -31.123761 17.8640 BFGS: 268 19:08:26 -32.358345 17.7564 BFGS: 269 19:08:26 -33.590927 17.6315 BFGS: 270 19:08:26 -34.821084 17.4902 BFGS: 271 19:08:26 -36.048741 17.3340 BFGS: 272 19:08:26 -37.273572 17.1648 BFGS: 273 19:08:26 -38.495424 16.9851 BFGS: 274 19:08:26 -39.714221 16.7971 BFGS: 275 19:08:26 -40.929963 16.6036 BFGS: 276 19:08:26 -42.142727 16.4069 BFGS: 277 19:08:27 -43.352657 16.2093 BFGS: 278 19:08:27 -44.559957 16.0128 BFGS: 279 19:08:27 -45.764882 15.8190 BFGS: 280 19:08:27 -46.967727 15.6295 BFGS: 281 19:08:27 -48.168826 15.4451 BFGS: 282 19:08:27 -49.368531 15.2654 BFGS: 283 19:08:27 -50.563162 15.0627 BFGS: 284 19:08:27 -51.762958 14.8999 BFGS: 285 19:08:27 -52.962349 14.7458 BFGS: 286 19:08:28 -54.161735 14.6003 BFGS: 287 19:08:28 -55.361509 14.4634 BFGS: 288 19:08:28 -56.562054 14.3347 BFGS: 289 19:08:28 -57.763740 14.2138 BFGS: 290 19:08:28 -58.966920 14.1002 BFGS: 291 19:08:28 -60.171926 13.9933 BFGS: 292 19:08:28 -61.379057 13.8925 BFGS: 293 19:08:28 -62.588564 13.7971 BFGS: 294 19:08:28 -63.800581 13.7066 BFGS: 295 19:08:28 -65.012122 13.6200 BFGS: 296 19:08:29 -66.223909 13.5368 BFGS: 297 19:08:29 -67.436624 13.4565 BFGS: 298 19:08:29 -68.650914 13.3785 BFGS: 299 19:08:29 -69.867396 13.3026 BFGS: 300 19:08:29 -71.086661 13.2283 BFGS: 301 19:08:29 -72.309279 13.1553 BFGS: 302 19:08:29 -73.535800 13.0833 BFGS: 303 19:08:29 -74.766766 13.0122 BFGS: 304 19:08:29 -76.002708 12.9418 BFGS: 305 19:08:30 -77.244151 12.8720 BFGS: 306 19:08:30 -78.491617 12.8027 BFGS: 307 19:08:30 -79.745629 12.7338 BFGS: 308 19:08:30 -81.006709 12.6653 BFGS: 309 19:08:30 -82.275382 12.5971 BFGS: 310 19:08:30 -83.552174 12.5292 BFGS: 311 19:08:30 -84.837614 12.4615 BFGS: 312 19:08:30 -86.132232 12.3940 BFGS: 313 19:08:30 -87.436561 12.3267 BFGS: 314 19:08:30 -88.751130 12.2670 BFGS: 315 19:08:31 -90.076470 12.3088 BFGS: 316 19:08:31 -91.413107 12.3506 BFGS: 317 19:08:31 -92.761408 12.3895 BFGS: 318 19:08:31 -94.120962 12.4242 BFGS: 319 19:08:31 -95.493089 12.4586 BFGS: 320 19:08:31 -96.878272 12.4926 BFGS: 321 19:08:31 -98.276981 12.5260 BFGS: 322 19:08:31 -99.689664 12.5585 BFGS: 323 19:08:31 -101.116743 12.5899 BFGS: 324 19:08:31 -102.558614 12.6201 BFGS: 325 19:08:32 -104.015636 12.6486 BFGS: 326 19:08:32 -105.488129 12.6751 BFGS: 327 19:08:32 -106.976366 12.6994 BFGS: 328 19:08:32 -108.480569 12.7211 BFGS: 329 19:08:32 -110.000896 12.7398 BFGS: 330 19:08:32 -111.537410 12.7551 BFGS: 331 19:08:32 -113.089511 12.7667 BFGS: 332 19:08:32 -114.657853 12.7739 BFGS: 333 19:08:32 -116.242282 12.7764 BFGS: 334 19:08:32 -117.842550 12.7734 BFGS: 335 19:08:33 -119.458303 12.7646 BFGS: 336 19:08:33 -121.089076 12.7493 BFGS: 337 19:08:33 -122.734289 12.7270 BFGS: 338 19:08:33 -124.393238 12.6971 BFGS: 339 19:08:33 -126.065098 12.6591 BFGS: 340 19:08:33 -127.748924 12.6126 BFGS: 341 19:08:33 -129.443677 12.5576 BFGS: 342 19:08:33 -131.148314 12.4957 BFGS: 343 19:08:33 -132.862098 12.4336 BFGS: 344 19:08:33 -134.585687 12.3958 BFGS: 345 19:08:33 -136.324689 12.4640 BFGS: 346 19:08:34 -138.101358 12.9043 BFGS: 347 19:08:34 -139.996057 14.6217 BFGS: 348 19:08:34 -142.351486 21.5559 BFGS: 349 19:08:34 -148.736681 72.1701 BFGS: 350 19:08:34 -152.609721 15.2791 BFGS: 351 19:08:34 -153.817508 15.2080 BFGS: 352 19:08:34 -155.355626 14.8490 BFGS: 353 19:08:34 -156.858264 14.1481 BFGS: 354 19:08:34 -158.392205 14.4908 BFGS: 355 19:08:34 -145.443356 20.8360 BFGS: 356 19:08:34 -157.648031 107.6860 BFGS: 357 19:08:35 -159.284378 14.7713 BFGS: 358 19:08:35 -159.941053 14.7267 BFGS: 359 19:08:35 -161.090945 14.6662 BFGS: 360 19:08:35 -162.255004 14.6184 BFGS: 361 19:08:35 -163.222559 14.5195 BFGS: 362 19:08:35 -164.418468 14.4827 BFGS: 363 19:08:35 -165.642656 14.4424 BFGS: 364 19:08:35 -166.839369 14.3976 BFGS: 365 19:08:35 -167.984022 14.3500 BFGS: 366 19:08:35 -169.082542 14.3022 BFGS: 367 19:08:35 -170.139763 14.2589 BFGS: 368 19:08:35 -171.160171 14.2290 BFGS: 369 19:08:36 -172.148682 14.2288 BFGS: 370 19:08:36 -173.111718 14.2884 BFGS: 371 19:08:36 -174.058760 14.4568 BFGS: 372 19:08:36 -175.024922 14.7893 BFGS: 373 19:08:36 -176.031500 15.2257 BFGS: 374 19:08:36 -177.072126 14.9466 BFGS: 375 19:08:36 -178.009434 12.2669 BFGS: 376 19:08:36 -178.698933 8.1807 BFGS: 377 19:08:36 -179.152588 8.0860 BFGS: 378 19:08:36 -179.512902 8.0282 BFGS: 379 19:08:36 -179.851903 7.9791 BFGS: 380 19:08:37 -180.189164 7.9281 BFGS: 381 19:08:37 -180.527817 7.8701 BFGS: 382 19:08:37 -180.865702 7.8172 BFGS: 383 19:08:37 -181.189704 7.7353 BFGS: 384 19:08:37 -181.481353 7.6318 BFGS: 385 19:08:37 -181.731488 7.5336 BFGS: 386 19:08:37 -181.941976 7.4357 BFGS: 387 19:08:37 -182.126589 7.3530 BFGS: 388 19:08:37 -182.164165 7.3150 BFGS: 389 19:08:37 -182.346337 7.2433 BFGS: 390 19:08:37 -182.553986 7.1780 BFGS: 391 19:08:37 -182.792884 7.1091 BFGS: 392 19:08:38 -183.062728 7.0339 BFGS: 393 19:08:38 -183.360643 6.9533 BFGS: 394 19:08:38 -183.683026 6.8688 BFGS: 395 19:08:38 -184.026336 6.7820 BFGS: 396 19:08:38 -184.387351 6.6937 BFGS: 397 19:08:38 -184.763223 6.6047 BFGS: 398 19:08:38 -185.151378 6.8410 BFGS: 399 19:08:38 -185.549444 7.1438 BFGS: 400 19:08:38 -185.955286 7.4040 BFGS: 401 19:08:38 -186.366923 7.6235 BFGS: 402 19:08:38 -186.782505 7.8040 BFGS: 403 19:08:39 -187.200292 7.9470 BFGS: 404 19:08:39 -187.618652 8.0542 BFGS: 405 19:08:39 -188.036076 8.1279 BFGS: 406 19:08:39 -188.451304 8.1687 BFGS: 407 19:08:39 -188.863285 8.1789 BFGS: 408 19:08:39 -189.271052 8.1605 BFGS: 409 19:08:39 -189.673704 8.1154 BFGS: 410 19:08:39 -190.070411 8.0456 BFGS: 411 19:08:39 -190.460403 7.9531 BFGS: 412 19:08:39 -190.842975 7.8397 BFGS: 413 19:08:39 -191.217482 7.7076 BFGS: 414 19:08:39 -191.583335 7.5585 BFGS: 415 19:08:40 -191.940007 7.3944 BFGS: 416 19:08:40 -192.287024 7.2172 BFGS: 417 19:08:40 -192.623970 7.0287 BFGS: 418 19:08:40 -192.950485 6.8305 BFGS: 419 19:08:40 -193.266260 6.6245 BFGS: 420 19:08:40 -193.571042 6.4120 BFGS: 421 19:08:40 -193.864628 6.1947 BFGS: 422 19:08:40 -194.146867 5.9738 BFGS: 423 19:08:40 -194.417656 5.7507 BFGS: 424 19:08:40 -194.676937 5.5266 BFGS: 425 19:08:40 -194.924698 5.3025 BFGS: 426 19:08:41 -195.160969 5.0795 BFGS: 427 19:08:41 -195.385820 4.8583 BFGS: 428 19:08:41 -195.599358 4.6397 BFGS: 429 19:08:41 -195.801723 4.4246 BFGS: 430 19:08:41 -195.993089 4.3337 BFGS: 431 19:08:41 -196.173659 4.2913 BFGS: 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0.1009 BFGS: 2539 19:10:38 -312.995255 0.0963 BFGS: 2540 19:10:38 -312.999779 0.0916 BFGS: 2541 19:10:38 -313.004108 0.0868 BFGS: 2542 19:10:39 -313.008237 0.0820 BFGS: 2543 19:10:39 -313.012164 0.0771 BFGS: 2544 19:10:39 -313.015883 0.0721 BFGS: 2545 19:10:39 -313.019392 0.0672 BFGS: 2546 19:10:39 -313.022688 0.0621 BFGS: 2547 19:10:39 -313.025768 0.0571 BFGS: 2548 19:10:39 -313.028629 0.0520 BFGS: 2549 19:10:39 -313.031270 0.0470 BFGS: 2550 19:10:39 -313.033688 0.0419 BFGS: 2551 19:10:39 -313.035881 0.0368 BFGS: 2552 19:10:39 -313.037848 0.0317 BFGS: 2553 19:10:39 -313.039589 0.0267 BFGS: 2554 19:10:39 -313.042137 0.1204 BFGS: 2555 19:10:39 -313.044287 0.1222 BFGS: 2556 19:10:39 -313.046162 0.1183 BFGS: 2557 19:10:39 -313.047883 0.1141 BFGS: 2558 19:10:39 -313.049239 0.1104 BFGS: 2559 19:10:39 -313.050258 0.1074 BFGS: 2560 19:10:39 -313.051052 0.1048 BFGS: 2561 19:10:39 -313.051679 0.1027 BFGS: 2562 19:10:39 -313.052179 0.1009 BFGS: 2563 19:10:40 -313.052576 0.0995 BFGS: 2564 19:10:40 -313.052889 0.0985 BFGS: 2565 19:10:40 -313.053106 0.0982 BFGS: 2566 19:10:40 -313.053246 0.0983 BFGS: 2567 19:10:40 -313.053357 0.0984 BFGS: 2568 19:10:40 -313.053454 0.0999 BFGS: 2569 19:10:40 -313.053497 0.1014 BFGS: 2570 19:10:40 -313.053485 0.1021 BFGS: 2571 19:10:40 -313.053460 0.1021 BFGS: 2572 19:10:40 -313.053436 0.1021 BFGS: 2573 19:10:40 -313.053424 0.1020 BFGS: 2574 19:10:40 -313.053409 0.1019 BFGS: 2575 19:10:40 -313.053408 0.1019 BFGS: 2576 19:10:40 -313.053392 0.1017 BFGS: 2577 19:10:40 -313.053376 0.1015 BFGS: 2578 19:10:40 -313.053347 0.1011 BFGS: 2579 19:10:40 -313.053307 0.1005 BFGS: 2580 19:10:40 -313.053250 0.0992 BFGS: 2581 19:10:40 -313.053185 0.0969 BFGS: 2582 19:10:40 -313.053161 0.0926 BFGS: 2583 19:10:40 -313.053280 0.0860 BFGS: 2584 19:10:40 -313.053707 0.0757 BFGS: 2585 19:10:41 -313.054817 0.0462 BFGS: 2586 19:10:41 -313.055842 0.0303 BFGS: 2587 19:10:41 -313.056569 0.0240 BFGS: 2588 19:10:41 -313.057224 0.0209 BFGS: 2589 19:10:41 -313.057812 0.0184 BFGS: 2590 19:10:41 -313.058328 0.0159 BFGS: 2591 19:10:41 -313.058770 0.0133 BFGS: 2592 19:10:41 -313.059135 0.0106 BFGS: 2593 19:10:41 -313.059421 0.0080 BFGS: 2594 19:10:41 -313.059628 0.0054 BFGS: 2595 19:10:41 -313.059755 0.0028 BFGS: 2596 19:10:41 -313.059803 0.0002 BFGS: 2597 19:10:41 -313.059804 0.0000 BFGS: 2598 19:10:41 -313.059805 0.0000 BFGS: 2599 19:10:41 -313.059805 0.0000 BFGS: 2600 19:10:41 -313.059805 0.0000 BFGS: 2601 19:10:41 -313.059805 0.0000 Minimization converged after 2601 steps. Maximum force component: 9.571276450606213e-10 eV/Angstrom Maximum stress component: 1.922527337628128e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.125 0.125 0.125 ] [0.875 0.875 0.125 ] [0.875 0.125 0.875 ] [0.125 0.875 0.875 ] [0.375 0.375 0.125 ] [0.375 0.125 0.375 ] [0.125 0.375 0.375 ] [0.125 0.625 0.625 ] [0.875 0.375 0.625 ] [0.875 0.625 0.375 ] [0.375 0.875 0.625 ] [0.375 0.625 0.875 ] [0.625 0.125 0.625 ] [0.625 0.875 0.375 ] [0.625 0.375 0.875 ] [0.625 0.625 0.125 ] [0.30949323 0. 0. ] [0.69050677 0. 0. ] [0.94050677 0.25 0.25 ] [0.55949323 0.25 0.25 ] [0.30949323 0.5 0.5 ] [0.69050677 0.5 0.5 ] [0.94050677 0.75 0.75 ] [0.55949323 0.75 0.75 ] [0.80949323 0. 0.5 ] [0.19050677 0. 0.5 ] [0.44050677 0.25 0.75 ] [0.05949323 0.25 0.75 ] [0.80949323 0.5 0. ] [0.19050677 0.5 0. ] [0.44050677 0.75 0.25 ] [0.05949323 0.75 0.25 ] [0. 0.18560967 0. ] [0. 0.81439033 0. ] [0.25 0.06439033 0.25 ] [0.25 0.43560967 0.25 ] [0. 0.68560967 0.5 ] [0. 0.31439033 0.5 ] [0.25 0.56439033 0.75 ] [0.25 0.93560967 0.75 ] [0.5 0.18560967 0.5 ] [0.5 0.81439033 0.5 ] [0.75 0.06439033 0.75 ] [0.75 0.43560967 0.75 ] [0.5 0.68560967 0. ] [0.5 0.31439033 0. ] [0.75 0.56439033 0.25 ] [0.75 0.93560967 0.25 ]] cellpar = Cell([9.280626944778767, 14.974456413782375, 4.709337442996957]) forces = [[ 2.10848365e-27 2.26805054e-27 -6.89506264e-27] [-3.57270840e-27 -2.59880791e-27 -4.27969405e-27] [ 1.87420769e-27 7.56016847e-28 9.51043123e-28] [-7.02827882e-28 7.93817690e-27 5.82513913e-27] [ 2.81131153e-27 -3.02406739e-27 -1.90208625e-27] [ 1.87420769e-27 -7.56016847e-28 9.51043123e-28] [-1.87420769e-27 -3.02406739e-27 -5.70625874e-27] [-5.62262306e-27 -4.53610108e-27 9.51043123e-28] [ 9.37103843e-28 0.00000000e+00 -6.16692025e-28] [ 0.00000000e+00 -1.51203369e-27 9.51043123e-28] [-3.04558749e-27 -1.03007295e-26 3.09089015e-27] [ 1.87420769e-27 -1.51203369e-27 4.75521561e-28] [-3.74841537e-27 -9.07220217e-27 5.94401952e-27] [-3.74841537e-27 1.89004212e-27 1.90208625e-27] [-1.15673756e-27 -5.29211793e-27 2.85312937e-27] [-3.74841537e-27 0.00000000e+00 2.91256956e-27] [-9.57127645e-10 -2.36255265e-29 1.85750610e-30] [ 9.57127645e-10 4.72510530e-29 -1.85750610e-30] [ 9.57127645e-10 0.00000000e+00 7.43002440e-30] [-9.57127645e-10 0.00000000e+00 7.43002440e-30] [-9.57127645e-10 2.36255265e-29 -9.63581289e-30] [ 9.57127645e-10 4.13446713e-29 7.43002440e-30] [ 9.57127645e-10 -1.18127632e-29 9.28753050e-30] [-9.57127645e-10 3.54382897e-29 -1.85750610e-30] [-9.57127645e-10 -4.72510530e-29 1.85750610e-30] [ 9.57127645e-10 2.36255265e-29 -1.85750610e-30] [ 9.57127645e-10 -2.95319081e-30 2.22900732e-29] [-9.57127645e-10 -2.95319081e-30 -7.43002440e-30] [-9.57127645e-10 1.77191449e-29 7.43002440e-30] [ 9.57127645e-10 -2.36255265e-29 -5.22423590e-30] [ 9.57127645e-10 -3.54382897e-29 2.41475793e-29] [-9.57127645e-10 1.18127632e-29 -9.28753050e-31] [-1.17137980e-28 -5.04487096e-10 1.42656468e-27] [ 9.37103843e-28 5.04487096e-10 1.18880390e-28] [-2.81131153e-27 5.04487096e-10 0.00000000e+00] [ 2.81131153e-27 -5.04487096e-10 -1.90208625e-27] [-4.68551921e-28 -5.04487096e-10 0.00000000e+00] [-1.63993173e-27 5.04487096e-10 9.51043123e-28] [-2.34275961e-27 5.04487096e-10 3.80417249e-27] [ 9.37103843e-28 -5.04487096e-10 2.37760781e-27] [ 5.85689902e-28 -5.04487096e-10 0.00000000e+00] [-9.37103843e-28 5.04487096e-10 1.90208625e-27] [-1.40565576e-27 5.04487096e-10 4.75521561e-28] [ 9.37103843e-28 -5.04487096e-10 0.00000000e+00] [ 2.34275961e-27 -5.04487096e-10 -3.68529210e-27] [-9.37103843e-28 5.04487096e-10 -4.75521561e-28] [ 9.37103843e-28 5.04487096e-10 0.00000000e+00] [ 3.74841537e-27 -5.04487096e-10 -9.51043123e-28]] stress = [-1.53419580e-11 1.92252734e-10 1.53279644e-10 0.00000000e+00 0.00000000e+00 0.00000000e+00] energy per atom = -6.426072644219418 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0