element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_65_ehnopq2r_gopr Parameter names: ['a', 'b/a', 'c/a', 'x2', 'x3', 'y4', 'z4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['18.9729', '0.75999979', '0.40039741', '0.7313336', '0.82631928', '0.78368714', '0.2456277', '0.78028656', '0.17541145', '0.85088729', '0.29483481', '0.18054065', '0.40976881', '0.8271807', '0.70205104', '0.90283408', '0.77766497', '0.3984943', '0.40905487', '0.25170356', '0.86964889', '0.73249458', '0.17602802', '0.91769339', '0.80116456', '0.29383603'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0.25 0. ] [0.82631928 0. 0.5 ] [0. 0.78368714 0.2456277 ] [0.78028656 0. 0.17541145] [0.68054065 0.90976881 0. ] [0.40283408 0.27766497 0.5 ] [0.8984943 0.90905487 0.25170356] [0.36964889 0.23249458 0.17602802] [0.7313336 0. 0. ] [0.85088729 0. 0.29483481] [0.3271807 0.20205104 0. ] [0.41769339 0.30116456 0.29383603]] spacegroup = 65 cell = [[18.9729, 0, 0], [0, 14.4194, 0], [0, 0, 7.5967]] ========================================= Step Time Energy fmax BFGS: 0 18:57:05 -437.391337 22.913644 BFGS: 1 18:57:06 -480.489007 19.963169 BFGS: 2 18:57:06 -524.485891 16.593674 BFGS: 3 18:57:06 -568.133733 17.456504 BFGS: 4 18:57:07 -602.413151 15.411501 BFGS: 5 18:57:08 -629.882627 12.528909 BFGS: 6 18:57:09 -655.488521 12.969567 BFGS: 7 18:57:09 -673.026491 10.162858 BFGS: 8 18:57:10 -687.118209 7.666617 BFGS: 9 18:57:11 -698.961951 5.828575 BFGS: 10 18:57:12 -708.886363 5.779915 BFGS: 11 18:57:12 -714.619087 3.024955 BFGS: 12 18:57:13 -718.880775 3.686339 BFGS: 13 18:57:13 -721.605952 4.921194 BFGS: 14 18:57:15 -723.820745 5.533929 BFGS: 15 18:57:15 -725.902488 5.930012 BFGS: 16 18:57:16 -728.012579 6.186665 BFGS: 17 18:57:16 -730.123505 6.345108 BFGS: 18 18:57:17 -732.221948 6.423045 BFGS: 19 18:57:18 -734.300158 6.432762 BFGS: 20 18:57:18 -736.349590 6.383013 BFGS: 21 18:57:19 -738.365920 6.281961 BFGS: 22 18:57:20 -740.353006 6.143749 BFGS: 23 18:57:21 -742.317529 5.985574 BFGS: 24 18:57:22 -744.266037 5.817825 BFGS: 25 18:57:23 -746.210145 5.650143 BFGS: 26 18:57:24 -748.152002 5.486990 BFGS: 27 18:57:25 -750.103530 5.399149 BFGS: 28 18:57:26 -752.065154 5.382508 BFGS: 29 18:57:27 -754.042908 5.359662 BFGS: 30 18:57:28 -756.036079 5.337354 BFGS: 31 18:57:29 -758.043610 5.311726 BFGS: 32 18:57:30 -760.065184 5.281885 BFGS: 33 18:57:31 -762.099220 5.250222 BFGS: 34 18:57:32 -764.145340 5.211222 BFGS: 35 18:57:33 -766.202560 5.168143 BFGS: 36 18:57:33 -768.261836 5.119966 BFGS: 37 18:57:34 -770.326604 5.065109 BFGS: 38 18:57:35 -772.392654 5.229102 BFGS: 39 18:57:36 -774.460633 5.427373 BFGS: 40 18:57:36 -776.531046 5.644196 BFGS: 41 18:57:37 -778.617997 5.841563 BFGS: 42 18:57:37 -780.729974 6.054441 BFGS: 43 18:57:38 -782.945051 6.261935 BFGS: 44 18:57:38 -785.322104 6.485195 BFGS: 45 18:57:39 -788.031023 6.709807 BFGS: 46 18:57:40 -791.242490 6.961191 BFGS: 47 18:57:42 -795.297715 8.209069 BFGS: 48 18:57:43 -800.187228 8.968034 BFGS: 49 18:57:44 -805.530666 10.124866 BFGS: 50 18:57:46 -812.378591 11.244808 BFGS: 51 18:57:47 -821.403830 11.272184 BFGS: 52 18:57:48 -826.901739 14.885174 BFGS: 53 18:57:49 -832.901401 18.345068 BFGS: 54 18:57:49 -837.194444 11.655041 BFGS: 55 18:57:50 -840.842883 10.619040 BFGS: 56 18:57:51 -844.111476 9.006634 BFGS: 57 18:57:52 -847.340278 8.342356 BFGS: 58 18:57:53 -850.539884 7.682385 BFGS: 59 18:57:54 -853.926594 7.368978 BFGS: 60 18:57:54 -857.623358 7.112267 BFGS: 61 18:57:55 -861.899201 7.094813 BFGS: 62 18:57:55 -866.873512 7.296820 BFGS: 63 18:57:57 -872.927228 7.344254 BFGS: 64 18:57:57 -879.932154 8.948314 BFGS: 65 18:57:58 -886.394003 12.635237 BFGS: 66 18:57:58 -894.588734 15.394649 BFGS: 67 18:57:59 -906.796544 16.584770 BFGS: 68 18:57:59 -920.749629 17.314904 BFGS: 69 18:58:00 -935.496314 16.107663 BFGS: 70 18:58:01 -946.827783 9.498615 BFGS: 71 18:58:03 -950.648401 8.860352 BFGS: 72 18:58:04 -953.853882 8.458668 BFGS: 73 18:58:04 -956.894148 8.503150 BFGS: 74 18:58:05 -959.819399 8.710164 BFGS: 75 18:58:07 -962.625440 9.058290 BFGS: 76 18:58:09 -965.299163 9.834564 BFGS: 77 18:58:10 -967.863218 10.720535 BFGS: 78 18:58:11 -970.369960 11.477743 BFGS: 79 18:58:11 -972.859985 12.111253 BFGS: 80 18:58:12 -975.370834 12.629300 BFGS: 81 18:58:12 -977.937337 13.044895 BFGS: 82 18:58:13 -980.581263 13.356877 BFGS: 83 18:58:14 -983.319701 13.574506 BFGS: 84 18:58:15 -986.162505 13.700869 BFGS: 85 18:58:16 -989.093389 13.734521 BFGS: 86 18:58:17 -992.088191 13.668893 BFGS: 87 18:58:18 -995.087379 13.462442 BFGS: 88 18:58:18 -998.017657 13.070124 BFGS: 89 18:58:19 -1000.810461 12.490995 BFGS: 90 18:58:20 -1003.333316 11.820830 BFGS: 91 18:58:20 -1005.580869 11.147770 BFGS: 92 18:58:21 -1007.599239 10.501867 BFGS: 93 18:58:22 -1009.445534 9.910634 BFGS: 94 18:58:23 -1011.170560 9.372559 BFGS: 95 18:58:24 -1012.807457 8.881551 BFGS: 96 18:58:25 -1014.381878 8.436723 BFGS: 97 18:58:26 -1015.908975 8.113831 BFGS: 98 18:58:27 -1017.398401 8.151946 BFGS: 99 18:58:28 -1018.855864 8.149429 BFGS: 100 18:58:29 -1020.284644 8.108361 BFGS: 101 18:58:30 -1021.686821 8.031959 BFGS: 102 18:58:30 -1023.063161 7.920544 BFGS: 103 18:58:31 -1024.412070 7.780727 BFGS: 104 18:58:32 -1025.731745 7.611773 BFGS: 105 18:58:33 -1027.026638 7.410513 BFGS: 106 18:58:34 -1028.296704 7.182752 BFGS: 107 18:58:34 -1029.691637 6.846063 BFGS: 108 18:58:35 -1031.340897 6.388895 BFGS: 109 18:58:37 -1033.110961 5.905965 BFGS: 110 18:58:37 -1034.882004 5.409844 BFGS: 111 18:58:38 -1036.606604 4.918751 BFGS: 112 18:58:39 -1038.276138 4.420604 BFGS: 113 18:58:39 -1039.851498 4.100575 BFGS: 114 18:58:40 -1041.342515 4.069664 BFGS: 115 18:58:42 -1042.774551 4.084676 BFGS: 116 18:58:43 -1044.159667 4.095199 BFGS: 117 18:58:44 -1045.508547 4.172459 BFGS: 118 18:58:45 -1046.834933 4.481583 BFGS: 119 18:58:46 -1048.128666 4.803564 BFGS: 120 18:58:47 -1049.392259 5.130518 BFGS: 121 18:58:48 -1050.623220 5.480430 BFGS: 122 18:58:49 -1051.822668 5.836830 BFGS: 123 18:58:49 -1052.989736 6.214999 BFGS: 124 18:58:50 -1054.121127 6.596965 BFGS: 125 18:58:51 -1055.219835 7.005471 BFGS: 126 18:58:52 -1056.285262 7.418113 BFGS: 127 18:58:53 -1057.327641 8.380449 BFGS: 128 18:58:53 -1058.368665 9.714536 BFGS: 129 18:58:54 -1059.540972 11.440927 BFGS: 130 18:58:55 -1061.356893 13.580618 BFGS: 131 18:58:56 -1063.091093 16.076237 BFGS: 132 18:58:58 -1064.611209 18.009318 BFGS: 133 18:59:00 -1066.112688 20.008103 BFGS: 134 18:59:00 -1067.688732 22.103328 BFGS: 135 18:59:02 -1069.350926 24.399406 BFGS: 136 18:59:02 -1070.965921 26.792496 BFGS: 137 18:59:02 -1072.513031 29.209709 BFGS: 138 18:59:02 -1074.019812 31.662268 BFGS: 139 18:59:02 -1075.537179 34.149233 BFGS: 140 18:59:02 -1077.089073 36.694263 BFGS: 141 18:59:03 -1078.713624 39.113616 BFGS: 142 18:59:03 -1080.628630 42.278773 BFGS: 143 18:59:03 -1082.621224 46.625981 BFGS: 144 18:59:03 -1085.212926 48.816421 BFGS: 145 18:59:03 -1087.935214 51.405361 BFGS: 146 18:59:04 -1090.927365 54.316364 BFGS: 147 18:59:04 -1093.826804 56.668356 BFGS: 148 18:59:05 -1096.471436 57.359527 BFGS: 149 18:59:06 -1098.956541 55.721317 BFGS: 150 18:59:07 -1101.422236 52.770925 BFGS: 151 18:59:07 -1103.931965 49.311644 BFGS: 152 18:59:08 -1106.523021 46.100455 BFGS: 153 18:59:08 -1109.123496 43.175344 BFGS: 154 18:59:09 -1112.064930 40.280810 BFGS: 155 18:59:10 -1114.560737 37.817057 BFGS: 156 18:59:10 -1117.034496 35.429347 BFGS: 157 18:59:11 -1119.540643 32.852749 BFGS: 158 18:59:12 -1122.037294 30.322161 BFGS: 159 18:59:13 -1124.465869 27.772934 BFGS: 160 18:59:15 -1126.787044 25.334650 BFGS: 161 18:59:15 -1128.969862 22.857520 BFGS: 162 18:59:16 -1130.992862 20.436057 BFGS: 163 18:59:17 -1132.846988 17.960677 BFGS: 164 18:59:18 -1134.545514 16.798792 BFGS: 165 18:59:19 -1136.118816 15.954707 BFGS: 166 18:59:20 -1137.575483 15.222310 BFGS: 167 18:59:21 -1138.937084 14.514351 BFGS: 168 18:59:23 -1140.234643 13.929260 BFGS: 169 18:59:24 -1141.481208 13.348584 BFGS: 170 18:59:25 -1142.707355 12.862535 BFGS: 171 18:59:25 -1143.909852 12.355397 BFGS: 172 18:59:26 -1145.116938 12.231760 BFGS: 173 18:59:27 -1146.325011 12.540644 BFGS: 174 18:59:27 -1147.570667 12.816714 BFGS: 175 18:59:28 -1148.894298 13.009669 BFGS: 176 18:59:29 -1150.242391 13.226737 BFGS: 177 18:59:29 -1151.695637 13.307061 BFGS: 178 18:59:30 -1153.175408 13.446866 BFGS: 179 18:59:31 -1154.775822 13.441987 BFGS: 180 18:59:32 -1156.533756 13.393170 BFGS: 181 18:59:34 -1158.368153 13.264889 BFGS: 182 18:59:35 -1160.284792 13.091101 BFGS: 183 18:59:36 -1162.251561 12.848886 BFGS: 184 18:59:37 -1164.254551 12.573220 BFGS: 185 18:59:38 -1166.311895 12.216333 BFGS: 186 18:59:39 -1168.378212 11.844936 BFGS: 187 18:59:40 -1170.532521 11.363647 BFGS: 188 18:59:41 -1172.564932 10.994162 BFGS: 189 18:59:41 -1175.037300 10.196499 BFGS: 190 18:59:42 -1176.790867 10.109075 BFGS: 191 18:59:43 -1179.275349 9.281380 BFGS: 192 18:59:44 -1182.345328 8.492695 BFGS: 193 18:59:44 -1186.142822 8.874040 BFGS: 194 18:59:45 -1190.123977 9.320746 BFGS: 195 18:59:46 -1195.227185 10.982138 BFGS: 196 18:59:46 -1200.861458 12.968538 BFGS: 197 18:59:47 -1205.023527 16.552398 BFGS: 198 18:59:47 -1209.069634 17.350321 BFGS: 199 18:59:48 -1213.662577 18.466616 BFGS: 200 18:59:48 -1217.348761 20.188344 BFGS: 201 18:59:49 -1219.924496 19.588737 BFGS: 202 18:59:50 -1222.440054 19.197521 BFGS: 203 18:59:51 -1224.802607 18.799845 BFGS: 204 18:59:52 -1227.118539 18.355217 BFGS: 205 18:59:53 -1229.480075 18.049511 BFGS: 206 18:59:54 -1231.979341 18.618499 BFGS: 207 18:59:56 -1234.723652 19.168057 BFGS: 208 18:59:56 -1237.852409 19.677417 BFGS: 209 18:59:58 -1241.610126 20.104605 BFGS: 210 18:59:59 -1246.445885 20.289022 BFGS: 211 19:00:00 -1253.209824 19.551900 BFGS: 212 19:00:00 -1262.907976 22.181228 BFGS: 213 19:00:01 -1269.138691 21.486775 BFGS: 214 19:00:02 -1273.127688 21.255190 BFGS: 215 19:00:03 -1276.946597 22.820051 BFGS: 216 19:00:04 -1280.648835 22.447271 BFGS: 217 19:00:05 -1284.537488 23.071406 BFGS: 218 19:00:06 -1288.409937 22.618766 BFGS: 219 19:00:06 -1292.419776 22.354584 BFGS: 220 19:00:06 -1296.679123 21.183992 BFGS: 221 19:00:06 -1301.099751 19.677388 BFGS: 222 19:00:07 -1304.888021 17.824994 BFGS: 223 19:00:08 -1308.326326 16.471832 BFGS: 224 19:00:09 -1311.420749 15.443035 BFGS: 225 19:00:09 -1314.440376 14.766826 BFGS: 226 19:00:09 -1317.392200 14.195996 BFGS: 227 19:00:09 -1320.348134 14.573369 BFGS: 228 19:00:10 -1323.283529 15.340038 BFGS: 229 19:00:11 -1326.225414 16.021995 BFGS: 230 19:00:12 -1329.152295 16.596488 BFGS: 231 19:00:13 -1332.106202 17.063765 BFGS: 232 19:00:14 -1335.078395 17.477454 BFGS: 233 19:00:14 -1338.124313 17.867699 BFGS: 234 19:00:15 -1341.199369 18.275322 BFGS: 235 19:00:15 -1344.354496 18.688958 BFGS: 236 19:00:16 -1347.519734 19.122295 BFGS: 237 19:00:17 -1350.740163 19.565303 BFGS: 238 19:00:18 -1353.955269 20.029377 BFGS: 239 19:00:19 -1357.210157 20.514563 BFGS: 240 19:00:20 -1360.450821 21.035788 BFGS: 241 19:00:20 -1363.740283 21.577351 BFGS: 242 19:00:21 -1367.007712 22.167420 BFGS: 243 19:00:21 -1370.330301 22.790304 BFGS: 244 19:00:22 -1373.621170 23.449276 BFGS: 245 19:00:23 -1376.961392 24.140096 BFGS: 246 19:00:24 -1380.263247 24.859099 BFGS: 247 19:00:25 -1383.598544 25.599771 BFGS: 248 19:00:26 -1386.889754 26.359554 BFGS: 249 19:00:27 -1390.173523 27.112451 BFGS: 250 19:00:29 -1393.344520 27.861740 BFGS: 251 19:00:30 -1396.167806 28.488628 BFGS: 252 19:00:31 -1398.791835 29.089434 BFGS: 253 19:00:32 -1401.235605 29.564943 BFGS: 254 19:00:33 -1403.464012 30.035639 BFGS: 255 19:00:34 -1405.674287 30.377100 BFGS: 256 19:00:34 -1407.645113 30.739687 BFGS: 257 19:00:34 -1409.698110 30.977702 BFGS: 258 19:00:35 -1411.524096 31.236681 BFGS: 259 19:00:36 -1413.438474 31.401084 BFGS: 260 19:00:37 -1415.189177 31.567365 BFGS: 261 19:00:38 -1416.994792 31.669343 BFGS: 262 19:00:39 -1418.694036 31.749971 BFGS: 263 19:00:40 -1420.417477 31.790967 BFGS: 264 19:00:40 -1422.066956 31.802323 BFGS: 265 19:00:41 -1423.725594 31.788166 BFGS: 266 19:00:42 -1425.324710 31.747964 BFGS: 267 19:00:42 -1426.930394 31.683573 BFGS: 268 19:00:43 -1428.486089 31.595213 BFGS: 269 19:00:44 -1430.045185 31.501186 BFGS: 270 19:00:45 -1431.563281 31.376535 BFGS: 271 19:00:45 -1433.089809 31.252679 BFGS: 272 19:00:46 -1434.582416 31.104928 BFGS: 273 19:00:48 -1436.086089 30.961638 BFGS: 274 19:00:48 -1437.565063 30.799629 BFGS: 275 19:00:48 -1439.057778 30.641277 BFGS: 276 19:00:49 -1440.535546 30.471529 BFGS: 277 19:00:51 -1442.027864 30.301501 BFGS: 278 19:00:52 -1443.515105 30.126481 BFGS: 279 19:00:54 -1445.009510 29.946035 BFGS: 280 19:00:56 -1446.522634 29.747542 BFGS: 281 19:00:56 -1448.071385 29.557073 BFGS: 282 19:00:57 -1449.685459 29.334615 BFGS: 283 19:00:58 -1451.389355 29.115299 BFGS: 284 19:00:58 -1453.225399 28.843173 BFGS: 285 19:00:59 -1455.210771 28.573913 BFGS: 286 19:01:00 -1457.417162 28.230517 BFGS: 287 19:01:01 -1459.864966 27.890309 BFGS: 288 19:01:01 -1462.668614 27.447634 BFGS: 289 19:01:02 -1465.823429 27.024960 BFGS: 290 19:01:03 -1469.510952 26.466262 BFGS: 291 19:01:03 -1473.627371 25.981103 BFGS: 292 19:01:04 -1478.495231 25.312097 BFGS: 293 19:01:05 -1483.679722 24.846710 BFGS: 294 19:01:06 -1489.829161 24.034167 BFGS: 295 19:01:07 -1495.578538 22.760797 BFGS: 296 19:01:07 -1502.933334 22.328050 BFGS: 297 19:01:08 -1509.086411 21.602509 BFGS: 298 19:01:10 -1516.598460 21.270816 BFGS: 299 19:01:11 -1523.301103 20.917472 BFGS: 300 19:01:12 -1528.069370 20.862201 BFGS: 301 19:01:12 -1530.888058 20.942552 BFGS: 302 19:01:13 -1532.774767 21.049995 BFGS: 303 19:01:14 -1534.377255 21.022487 BFGS: 304 19:01:14 -1535.815715 20.922553 BFGS: 305 19:01:15 -1537.181556 20.704330 BFGS: 306 19:01:16 -1538.466238 20.433154 BFGS: 307 19:01:18 -1539.706720 20.083852 BFGS: 308 19:01:19 -1540.888378 19.699278 BFGS: 309 19:01:20 -1542.035912 19.273370 BFGS: 310 19:01:21 -1543.139297 18.818949 BFGS: 311 19:01:22 -1544.217926 18.356966 BFGS: 312 19:01:23 -1545.265867 17.863602 BFGS: 313 19:01:24 -1546.296122 17.380747 BFGS: 314 19:01:26 -1547.309171 16.857475 BFGS: 315 19:01:27 -1548.313485 16.360604 BFGS: 316 19:01:28 -1549.314322 15.987711 BFGS: 317 19:01:29 -1550.318038 15.921980 BFGS: 318 19:01:30 -1551.332844 15.875799 BFGS: 319 19:01:30 -1552.365401 15.767550 BFGS: 320 19:01:31 -1553.413220 15.653410 BFGS: 321 19:01:32 -1554.527375 15.458135 BFGS: 322 19:01:33 -1555.769498 15.218062 BFGS: 323 19:01:34 -1557.233373 14.894190 BFGS: 324 19:01:35 -1559.023284 14.826271 BFGS: 325 19:01:36 -1561.268340 15.618500 BFGS: 326 19:01:37 -1564.060965 16.316661 BFGS: 327 19:01:38 -1567.461447 16.817170 BFGS: 328 19:01:39 -1571.439155 16.993640 BFGS: 329 19:01:40 -1575.916015 16.779313 BFGS: 330 19:01:41 -1580.735386 16.138635 BFGS: 331 19:01:42 -1585.735169 15.102695 BFGS: 332 19:01:42 -1590.643895 13.498923 BFGS: 333 19:01:43 -1595.337238 11.935067 BFGS: 334 19:01:45 -1599.709573 12.678171 BFGS: 335 19:01:46 -1603.721587 13.733534 BFGS: 336 19:01:46 -1607.396184 14.921009 BFGS: 337 19:01:47 -1610.817480 16.163943 BFGS: 338 19:01:49 -1614.120676 17.299934 BFGS: 339 19:01:50 -1617.452229 18.242110 BFGS: 340 19:01:51 -1621.064713 18.743569 BFGS: 341 19:01:53 -1625.229698 18.758756 BFGS: 342 19:01:54 -1629.900535 18.265274 BFGS: 343 19:01:55 -1634.089133 17.718122 BFGS: 344 19:01:56 -1636.137630 18.680227 BFGS: 345 19:01:57 -1638.310752 20.060385 BFGS: 346 19:01:57 -1640.859756 20.715656 BFGS: 347 19:01:58 -1643.483695 20.902427 BFGS: 348 19:02:01 -1646.066431 20.571705 BFGS: 349 19:02:01 -1648.394381 19.630127 BFGS: 350 19:02:03 -1650.391959 17.579268 BFGS: 351 19:02:05 -1652.354916 14.315833 BFGS: 352 19:02:06 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19:24:51 -1992.142119 9.375372 BFGS: 1830 19:24:52 -1992.211472 9.230609 BFGS: 1831 19:24:52 -1992.268311 9.132736 BFGS: 1832 19:24:54 -1992.321793 9.044414 BFGS: 1833 19:24:55 -1992.374482 8.968332 BFGS: 1834 19:24:56 -1992.428723 8.898458 BFGS: 1835 19:24:58 -1992.486062 8.835041 BFGS: 1836 19:24:59 -1992.547761 8.776374 BFGS: 1837 19:25:01 -1992.614460 8.722542 BFGS: 1838 19:25:02 -1992.686307 8.677156 BFGS: 1839 19:25:03 -1992.761411 8.631130 BFGS: 1840 19:25:04 -1992.838050 8.586719 BFGS: 1841 19:25:04 -1992.909142 8.530109 BFGS: 1842 19:25:05 -1993.162176 8.525496 BFGS: 1843 19:25:06 -1993.470399 8.548678 BFGS: 1844 19:25:07 -1993.966693 8.607486 BFGS: 1845 19:25:08 -1994.506916 8.673355 BFGS: 1846 19:25:09 -1995.046164 8.741602 BFGS: 1847 19:25:10 -1995.570202 8.804321 BFGS: 1848 19:25:11 -1996.073353 8.860682 BFGS: 1849 19:25:12 -1996.551697 8.910380 BFGS: 1850 19:25:13 -1997.003843 8.954231 BFGS: 1851 19:25:15 -1997.429639 8.993250 BFGS: 1852 19:25:16 -1997.829586 9.028329 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-2002.418516 13.087390 BFGS: 1877 19:25:38 -2002.627348 13.402498 BFGS: 1878 19:25:39 -2002.879472 13.735363 BFGS: 1879 19:25:40 -2003.183389 14.030697 BFGS: 1880 19:25:40 -2003.567650 14.379476 BFGS: 1881 19:25:41 -2004.041934 14.624153 BFGS: 1882 19:25:41 -2004.719183 15.049414 BFGS: 1883 19:25:42 -2005.598078 15.029176 BFGS: 1884 19:25:44 -2006.466101 15.507561 BFGS: 1885 19:25:45 -2007.291902 14.712840 BFGS: 1886 19:25:46 -2007.667980 14.709567 BFGS: 1887 19:25:46 -2007.975876 14.487758 BFGS: 1888 19:25:47 -2008.244192 14.330140 BFGS: 1889 19:25:49 -2008.500450 14.136654 BFGS: 1890 19:25:50 -2008.744835 13.964784 BFGS: 1891 19:25:50 -2008.985928 13.764619 BFGS: 1892 19:25:51 -2009.219234 13.588145 BFGS: 1893 19:25:51 -2009.452333 13.543679 BFGS: 1894 19:25:53 -2009.677583 13.630142 BFGS: 1895 19:25:55 -2009.904838 13.721640 BFGS: 1896 19:25:55 -2010.124765 13.812815 BFGS: 1897 19:25:56 -2010.347917 13.908448 BFGS: 1898 19:25:57 -2010.564848 14.003018 BFGS: 1899 19:25:58 -2010.785921 14.101001 BFGS: 1900 19:25:59 -2011.002747 14.197374 BFGS: 1901 19:25:59 -2011.224532 14.295387 BFGS: 1902 19:26:00 -2011.443804 14.390641 BFGS: 1903 19:26:01 -2011.669929 14.487289 BFGS: 1904 19:26:02 -2011.897375 14.581912 BFGS: 1905 19:26:03 -2012.132640 14.676372 BFGS: 1906 19:26:04 -2012.372262 14.768264 BFGS: 1907 19:26:05 -2012.621784 14.858697 BFGS: 1908 19:26:06 -2012.878884 14.945990 BFGS: 1909 19:26:07 -2013.148623 15.030783 BFGS: 1910 19:26:09 -2013.427839 15.111724 BFGS: 1911 19:26:10 -2013.723607 15.188440 BFGS: 1912 19:26:11 -2014.034208 15.260870 BFGS: 1913 19:26:13 -2014.364246 15.329792 BFGS: 1914 19:26:15 -2014.712563 15.392973 BFGS: 1915 19:26:16 -2015.084697 15.451305 BFGS: 1916 19:26:17 -2015.479242 15.503635 BFGS: 1917 19:26:18 -2015.902227 15.549987 BFGS: 1918 19:26:19 -2016.350348 15.589363 BFGS: 1919 19:26:20 -2016.833903 15.621296 BFGS: 1920 19:26:21 -2017.350106 15.645288 BFGS: 1921 19:26:21 -2017.906458 15.661310 BFGS: 1922 19:26:22 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1969 19:27:13 -2089.657954 6.819131 BFGS: 1970 19:27:15 -2092.366362 6.996054 BFGS: 1971 19:27:16 -2094.956243 7.116728 BFGS: 1972 19:27:17 -2097.446902 7.156965 BFGS: 1973 19:27:18 -2099.727379 7.169693 BFGS: 1974 19:27:18 -2101.692522 7.026259 BFGS: 1975 19:27:19 -2103.289012 6.920267 BFGS: 1976 19:27:21 -2104.665095 6.634648 BFGS: 1977 19:27:22 -2105.858686 6.672016 BFGS: 1978 19:27:23 -2107.020997 6.364168 BFGS: 1979 19:27:24 -2108.078801 6.607733 BFGS: 1980 19:27:26 -2109.169969 7.212744 BFGS: 1981 19:27:28 -2110.186919 7.579934 BFGS: 1982 19:27:29 -2111.258975 7.874723 BFGS: 1983 19:27:30 -2112.247176 7.961124 BFGS: 1984 19:27:31 -2113.286637 7.984900 BFGS: 1985 19:27:32 -2114.241944 7.838001 BFGS: 1986 19:27:33 -2115.213936 7.607504 BFGS: 1987 19:27:35 -2116.108242 7.235096 BFGS: 1988 19:27:35 -2116.974612 6.758739 BFGS: 1989 19:27:37 -2117.753786 6.327790 BFGS: 1990 19:27:38 -2118.459916 6.312475 BFGS: 1991 19:27:39 -2119.045147 6.267972 BFGS: 1992 19:27:39 -2119.408866 6.206958 BFGS: 1993 19:27:40 -2119.588576 6.131339 BFGS: 1994 19:27:41 -2119.685591 6.071212 BFGS: 1995 19:27:41 -2119.747209 6.000816 BFGS: 1996 19:27:42 -2119.790473 5.961602 BFGS: 1997 19:27:43 -2119.824072 5.912962 BFGS: 1998 19:27:43 -2119.850509 5.899074 BFGS: 1999 19:27:44 -2119.871418 5.885770 BFGS: 2000 19:27:45 -2119.884240 5.916742 BFGS: 2001 19:27:46 -2119.891462 5.942550 BFGS: 2002 19:27:47 -2119.897359 5.992987 BFGS: 2003 19:27:47 -2119.901667 6.022142 BFGS: 2004 19:27:47 -2119.906746 6.070369 BFGS: 2005 19:27:48 -2119.911399 6.092179 BFGS: 2006 19:27:50 -2119.914955 6.113778 BFGS: 2007 19:27:51 -2119.916800 6.102756 BFGS: 2008 19:27:52 -2119.917759 6.098627 BFGS: 2009 19:27:53 -2119.918309 6.092319 BFGS: 2010 19:27:55 -2119.918614 6.090527 BFGS: 2011 19:27:56 -2119.918781 6.091520 BFGS: 2012 19:27:59 -2119.918872 6.092549 BFGS: 2013 19:27:59 -2119.918929 6.094797 BFGS: 2014 19:28:01 -2119.918968 6.095868 BFGS: 2015 19:28:02 -2119.918996 6.097074 BFGS: 2016 19:28:03 -2119.919012 6.097222 BFGS: 2017 19:28:05 -2119.919021 6.097384 BFGS: 2018 19:28:07 -2119.919026 6.097399 BFGS: 2019 19:28:08 -2119.919029 6.097584 BFGS: 2020 19:28:09 -2119.919031 6.097799 BFGS: 2021 19:28:10 -2119.919033 6.098048 BFGS: 2022 19:28:10 -2119.919033 6.098176 BFGS: 2023 19:28:11 -2119.919034 6.098181 BFGS: 2024 19:28:13 -2119.919034 6.098087 BFGS: 2025 19:28:14 -2119.919034 6.097942 BFGS: 2026 19:28:15 -2119.919035 6.097807 BFGS: 2027 19:28:16 -2119.919035 6.097674 BFGS: 2028 19:28:17 -2119.919035 6.097597 BFGS: 2029 19:28:18 -2119.919035 6.097538 BFGS: 2030 19:28:18 -2119.919035 6.097527 BFGS: 2031 19:28:19 -2119.919035 6.097528 BFGS: 2032 19:28:20 -2119.919035 6.097535 BFGS: 2033 19:28:21 -2119.919035 6.097551 BFGS: 2034 19:28:21 -2119.919035 6.097558 BFGS: 2035 19:28:21 -2119.919035 6.097581 BFGS: 2036 19:28:23 -2119.919035 6.097611 BFGS: 2037 19:28:25 -2119.919035 6.097661 BFGS: 2038 19:28:26 -2119.919035 6.097739 BFGS: 2039 19:28:27 -2119.919035 6.097863 BFGS: 2040 19:28:29 -2119.919035 6.098061 BFGS: 2041 19:28:29 -2119.919036 6.098372 BFGS: 2042 19:28:30 -2119.919038 6.098867 BFGS: 2043 19:28:31 -2119.919044 6.099644 BFGS: 2044 19:28:32 -2119.919059 6.100874 BFGS: 2045 19:28:34 -2119.919097 6.102805 BFGS: 2046 19:28:36 -2119.919198 6.105848 BFGS: 2047 19:28:37 -2119.919461 6.110611 BFGS: 2048 19:28:38 -2119.920148 6.118063 BFGS: 2049 19:28:39 -2119.921944 6.129615 BFGS: 2050 19:28:39 -2119.926637 6.147343 BFGS: 2051 19:28:39 -2119.938911 6.173946 BFGS: 2052 19:28:40 -2119.971014 6.212312 BFGS: 2053 19:28:40 -2120.054904 6.263063 BFGS: 2054 19:28:40 -2120.205591 6.296069 BFGS: 2055 19:28:41 -2120.387025 6.303232 BFGS: 2056 19:28:43 -2120.594419 6.296255 BFGS: 2057 19:28:45 -2120.821856 6.277963 BFGS: 2058 19:28:47 -2121.063899 6.251917 BFGS: 2059 19:28:47 -2121.317486 6.221467 BFGS: 2060 19:28:48 -2121.580284 6.187406 BFGS: 2061 19:28:49 -2121.850478 6.150685 BFGS: 2062 19:28:52 -2122.126678 6.111768 BFGS: 2063 19:28:53 -2122.407761 6.071071 BFGS: 2064 19:28:55 -2122.692842 6.030369 BFGS: 2065 19:28:57 -2122.980709 5.986389 BFGS: 2066 19:28:58 -2123.271379 5.943757 BFGS: 2067 19:29:00 -2123.563541 5.918043 BFGS: 2068 19:29:01 -2123.857493 5.909459 BFGS: 2069 19:29:02 -2124.152493 5.895079 BFGS: 2070 19:29:03 -2124.448029 5.875809 BFGS: 2071 19:29:04 -2124.743782 5.855201 BFGS: 2072 19:29:04 -2125.039117 5.826198 BFGS: 2073 19:29:06 -2125.334152 5.795382 BFGS: 2074 19:29:07 -2125.628424 5.761714 BFGS: 2075 19:29:08 -2125.921706 5.725558 BFGS: 2076 19:29:10 -2126.213831 5.687157 BFGS: 2077 19:29:11 -2126.504321 5.646927 BFGS: 2078 19:29:12 -2126.793330 5.604968 BFGS: 2079 19:29:14 -2127.080652 5.561544 BFGS: 2080 19:29:16 -2127.366129 5.516780 BFGS: 2081 19:29:19 -2127.649643 5.470880 BFGS: 2082 19:29:21 -2127.931092 5.423989 BFGS: 2083 19:29:22 -2128.210385 5.376249 BFGS: 2084 19:29:23 -2128.487446 5.327782 BFGS: 2085 19:29:25 -2128.762216 5.278697 BFGS: 2086 19:29:27 -2129.035466 5.230498 BFGS: 2087 19:29:29 -2129.305610 5.179929 BFGS: 2088 19:29:30 -2129.573221 5.129446 BFGS: 2089 19:29:32 -2129.838508 5.078731 BFGS: 2090 19:29:33 -2130.100294 5.029257 BFGS: 2091 19:29:35 -2130.360153 4.978910 BFGS: 2092 19:29:36 -2130.617588 4.928029 BFGS: 2093 19:29:36 -2130.872554 4.877129 BFGS: 2094 19:29:36 -2131.124989 4.826084 BFGS: 2095 19:29:36 -2131.374909 4.774991 BFGS: 2096 19:29:37 -2131.622083 4.724546 BFGS: 2097 19:29:38 -2131.866859 4.673860 BFGS: 2098 19:29:40 -2132.109040 4.623134 BFGS: 2099 19:29:41 -2132.348662 4.572319 BFGS: 2100 19:29:43 -2132.585704 4.521521 BFGS: 2101 19:29:45 -2132.820169 4.470738 BFGS: 2102 19:29:46 -2133.052054 4.420007 BFGS: 2103 19:29:47 -2133.281360 4.369343 BFGS: 2104 19:29:48 -2133.508089 4.318766 BFGS: 2105 19:29:48 -2133.732242 4.268290 BFGS: 2106 19:29:49 -2133.953825 4.217931 BFGS: 2107 19:29:50 -2134.172840 4.167699 BFGS: 2108 19:29:53 -2134.389295 4.117604 BFGS: 2109 19:29:54 -2134.603194 4.067657 BFGS: 2110 19:29:55 -2134.814550 4.017866 BFGS: 2111 19:29:57 -2135.023386 3.968372 BFGS: 2112 19:29:58 -2135.229715 3.919127 BFGS: 2113 19:29:59 -2135.433490 3.869855 BFGS: 2114 19:30:00 -2135.634751 3.820804 BFGS: 2115 19:30:01 -2135.833502 3.771910 BFGS: 2116 19:30:02 -2136.029769 3.723201 BFGS: 2117 19:30:03 -2136.223173 3.678156 BFGS: 2118 19:30:04 -2136.414593 3.629954 BFGS: 2119 19:30:04 -2136.603549 3.581726 BFGS: 2120 19:30:06 -2136.790070 3.533704 BFGS: 2121 19:30:07 -2136.974144 3.485906 BFGS: 2122 19:30:08 -2137.155780 3.438331 BFGS: 2123 19:30:08 -2137.334988 3.390976 BFGS: 2124 19:30:09 -2137.511779 3.343838 BFGS: 2125 19:30:10 -2137.686161 3.296916 BFGS: 2126 19:30:12 -2137.858146 3.250210 BFGS: 2127 19:30:13 -2138.027744 3.203719 BFGS: 2128 19:30:14 -2138.194967 3.157445 BFGS: 2129 19:30:15 -2138.359834 3.111388 BFGS: 2130 19:30:16 -2138.522241 3.064949 BFGS: 2131 19:30:17 -2138.682424 3.019732 BFGS: 2132 19:30:18 -2138.840230 2.974376 BFGS: 2133 19:30:19 -2138.995851 2.929241 BFGS: 2134 19:30:20 -2139.148918 2.884922 BFGS: 2135 19:30:21 -2139.299837 2.840659 BFGS: 2136 19:30:22 -2139.448499 2.796434 BFGS: 2137 19:30:23 -2139.594909 2.752413 BFGS: 2138 19:30:25 -2139.739067 2.708568 BFGS: 2139 19:30:26 -2139.880981 2.664924 BFGS: 2140 19:30:27 -2140.020662 2.621474 BFGS: 2141 19:30:27 -2140.158116 2.578225 BFGS: 2142 19:30:29 -2140.293356 2.535177 BFGS: 2143 19:30:31 -2140.426540 2.492334 BFGS: 2144 19:30:31 -2140.557366 2.450752 BFGS: 2145 19:30:32 -2140.686664 2.412586 BFGS: 2146 19:30:33 -2140.813473 2.370038 BFGS: 2147 19:30:34 -2140.938082 2.328119 BFGS: 2148 19:30:35 -2141.060529 2.286508 BFGS: 2149 19:30:36 -2141.180839 2.245125 BFGS: 2150 19:30:36 -2141.299023 2.203932 BFGS: 2151 19:30:36 -2141.415131 2.162932 BFGS: 2152 19:30:37 -2141.529479 2.122724 BFGS: 2153 19:30:38 -2141.641529 2.084484 BFGS: 2154 19:30:39 -2141.751567 2.044909 BFGS: 2155 19:30:40 -2141.859590 2.005483 BFGS: 2156 19:30:41 -2141.965560 1.966183 BFGS: 2157 19:30:42 -2142.069664 1.927014 BFGS: 2158 19:30:42 -2142.171584 1.888035 BFGS: 2159 19:30:43 -2142.271655 1.851187 BFGS: 2160 19:30:44 -2142.369862 1.813728 BFGS: 2161 19:30:45 -2142.466082 1.776147 BFGS: 2162 19:30:47 -2142.560343 1.738532 BFGS: 2163 19:30:48 -2142.652457 1.702211 BFGS: 2164 19:30:50 -2142.742849 1.665614 BFGS: 2165 19:30:52 -2142.831423 1.628308 BFGS: 2166 19:30:52 -2142.917970 1.593671 BFGS: 2167 19:30:54 -2143.002789 1.557514 BFGS: 2168 19:30:55 -2143.085749 1.521167 BFGS: 2169 19:30:56 -2143.166860 1.483890 BFGS: 2170 19:30:57 -2143.245970 1.447602 BFGS: 2171 19:30:58 -2143.323174 1.411658 BFGS: 2172 19:30:58 -2143.398482 1.375736 BFGS: 2173 19:30:59 -2143.471901 1.339962 BFGS: 2174 19:31:00 -2143.543440 1.304275 BFGS: 2175 19:31:02 -2143.613105 1.268717 BFGS: 2176 19:31:03 -2143.680969 1.233283 BFGS: 2177 19:31:04 -2143.746948 1.198280 BFGS: 2178 19:31:05 -2143.811094 1.163163 BFGS: 2179 19:31:05 -2143.873412 1.128438 BFGS: 2180 19:31:06 -2143.933897 1.094966 BFGS: 2181 19:31:07 -2143.992560 1.061511 BFGS: 2182 19:31:08 -2144.049404 1.028265 BFGS: 2183 19:31:09 -2144.104458 0.997187 BFGS: 2184 19:31:11 -2144.157608 0.963496 BFGS: 2185 19:31:13 -2144.209168 0.932962 BFGS: 2186 19:31:14 -2144.258915 0.902073 BFGS: 2187 19:31:15 -2144.307053 0.869002 BFGS: 2188 19:31:16 -2144.353399 0.836760 BFGS: 2189 19:31:17 -2144.398075 0.806595 BFGS: 2190 19:31:19 -2144.440954 0.774695 BFGS: 2191 19:31:21 -2144.482157 0.742660 BFGS: 2192 19:31:21 -2144.521619 0.710820 BFGS: 2193 19:31:23 -2144.559366 0.679219 BFGS: 2194 19:31:24 -2144.595371 0.647506 BFGS: 2195 19:31:24 -2144.629682 0.616199 BFGS: 2196 19:31:25 -2144.662286 0.584816 BFGS: 2197 19:31:27 -2144.693188 0.553670 BFGS: 2198 19:31:28 -2144.722471 0.524824 BFGS: 2199 19:31:29 -2144.750063 0.494220 BFGS: 2200 19:31:31 -2144.776054 0.463021 BFGS: 2201 19:31:32 -2144.800347 0.432614 BFGS: 2202 19:31:34 -2144.822985 0.401893 BFGS: 2203 19:31:34 -2144.843956 0.371553 BFGS: 2204 19:31:35 -2144.863278 0.341157 BFGS: 2205 19:31:36 -2144.880953 0.310982 BFGS: 2206 19:31:37 -2144.896989 0.280852 BFGS: 2207 19:31:39 -2144.911394 0.250879 BFGS: 2208 19:31:39 -2144.924194 0.223572 BFGS: 2209 19:31:41 -2144.935501 0.193933 BFGS: 2210 19:31:42 -2144.945205 0.164185 BFGS: 2211 19:31:43 -2144.953303 0.134778 BFGS: 2212 19:31:44 -2144.959803 0.105324 BFGS: 2213 19:31:46 -2144.964716 0.075993 BFGS: 2214 19:31:47 -2144.968054 0.047046 BFGS: 2215 19:31:48 -2144.969810 0.017917 BFGS: 2216 19:31:49 -2144.970111 0.003974 BFGS: 2217 19:31:50 -2144.970111 0.003544 BFGS: 2218 19:31:50 -2144.970112 0.002336 BFGS: 2219 19:31:51 -2144.970112 0.001202 BFGS: 2220 19:31:53 -2144.970112 0.000755 BFGS: 2221 19:31:53 -2144.970112 0.000394 BFGS: 2222 19:31:53 -2144.970112 0.000138 BFGS: 2223 19:31:53 -2144.970112 0.000040 BFGS: 2224 19:31:55 -2144.970112 0.000007 BFGS: 2225 19:31:56 -2144.970112 0.000003 BFGS: 2226 19:31:57 -2144.970112 0.000001 BFGS: 2227 19:31:59 -2144.970112 0.000000 BFGS: 2228 19:32:00 -2144.970112 0.000000 BFGS: 2229 19:32:01 -2144.970112 0.000000 BFGS: 2230 19:32:02 -2144.970112 0.000000 Minimization converged after 2230 steps. Maximum force component: 1.1889485733451466e-08 eV/Angstrom Maximum stress component: 8.400974877084006e-11 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', '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', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[2.50000000e-01 2.50000000e-01 9.05140633e-31] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 2.50000000e-01 1.68531891e-30] [2.50000000e-01 7.50000000e-01 1.36869378e-30] [9.03805930e-01 2.77750384e-30 5.00000000e-01] [9.61940702e-02 7.07405358e-31 5.00000000e-01] [4.03805930e-01 5.00000000e-01 5.00000000e-01] [5.96194070e-01 5.00000000e-01 5.00000000e-01] [2.48941700e-31 7.90388528e-01 1.02903570e-01] [0.00000000e+00 2.09611472e-01 1.02903570e-01] [0.00000000e+00 7.90388528e-01 8.97096430e-01] [0.00000000e+00 2.09611472e-01 8.97096430e-01] [5.00000000e-01 2.90388528e-01 1.02903570e-01] [5.00000000e-01 7.09611472e-01 1.02903570e-01] [5.00000000e-01 2.90388528e-01 8.97096430e-01] [5.00000000e-01 7.09611472e-01 8.97096430e-01] [8.57891169e-01 0.00000000e+00 3.42500544e-01] [1.42108831e-01 1.54927400e-33 3.42500544e-01] [1.42108831e-01 0.00000000e+00 6.57499456e-01] [8.57891169e-01 3.07734118e-33 6.57499456e-01] [3.57891169e-01 5.00000000e-01 3.42500544e-01] [6.42108831e-01 5.00000000e-01 3.42500544e-01] [6.42108831e-01 5.00000000e-01 6.57499456e-01] [3.57891169e-01 5.00000000e-01 6.57499456e-01] [7.97948689e-01 8.96484319e-01 0.00000000e+00] [2.02051311e-01 1.03515681e-01 2.10778819e-35] [2.02051311e-01 8.96484319e-01 0.00000000e+00] [7.97948689e-01 1.03515681e-01 2.47958005e-35] [2.97948689e-01 3.96484319e-01 0.00000000e+00] [7.02051311e-01 6.03515681e-01 0.00000000e+00] [7.02051311e-01 3.96484319e-01 0.00000000e+00] [2.97948689e-01 6.03515681e-01 7.74621732e-35] [4.65390937e-01 3.93288234e-01 5.00000000e-01] [5.34609063e-01 6.06711766e-01 5.00000000e-01] [5.34609063e-01 3.93288234e-01 5.00000000e-01] [4.65390937e-01 6.06711766e-01 5.00000000e-01] [9.65390937e-01 8.93288234e-01 5.00000000e-01] [3.46090632e-02 1.06711766e-01 5.00000000e-01] [3.46090632e-02 8.93288234e-01 5.00000000e-01] [9.65390937e-01 1.06711766e-01 5.00000000e-01] [9.30420602e-01 7.83701561e-01 9.86958115e-02] [6.95793977e-02 2.16298439e-01 9.86958115e-02] [6.95793977e-02 7.83701561e-01 9.01304189e-01] [9.30420602e-01 2.16298439e-01 9.01304189e-01] [4.30420602e-01 2.83701561e-01 9.86958115e-02] [5.69579398e-01 7.16298439e-01 9.86958115e-02] [5.69579398e-01 2.83701561e-01 9.01304189e-01] [4.30420602e-01 7.16298439e-01 9.01304189e-01] [6.95793977e-02 2.16298439e-01 9.01304189e-01] [9.30420602e-01 7.83701561e-01 9.01304189e-01] [9.30420602e-01 2.16298439e-01 9.86958115e-02] [6.95793977e-02 7.83701561e-01 9.86958115e-02] [5.69579398e-01 7.16298439e-01 9.01304189e-01] [4.30420602e-01 2.83701561e-01 9.01304189e-01] [4.30420602e-01 7.16298439e-01 9.86958115e-02] [5.69579398e-01 2.83701561e-01 9.86958115e-02] [4.65417572e-01 1.03204056e-01 9.68921892e-02] [5.34582428e-01 8.96795944e-01 9.68921892e-02] [5.34582428e-01 1.03204056e-01 9.03107811e-01] [4.65417572e-01 8.96795944e-01 9.03107811e-01] [9.65417572e-01 6.03204056e-01 9.68921892e-02] [3.45824282e-02 3.96795944e-01 9.68921892e-02] [3.45824282e-02 6.03204056e-01 9.03107811e-01] [9.65417572e-01 3.96795944e-01 9.03107811e-01] [5.34582428e-01 8.96795944e-01 9.03107811e-01] [4.65417572e-01 1.03204056e-01 9.03107811e-01] [4.65417572e-01 8.96795944e-01 9.68921892e-02] [5.34582428e-01 1.03204056e-01 9.68921892e-02] [3.45824282e-02 3.96795944e-01 9.03107811e-01] [9.65417572e-01 6.03204056e-01 9.03107811e-01] [9.65417572e-01 3.96795944e-01 9.68921892e-02] [3.45824282e-02 6.03204056e-01 9.68921892e-02] [8.82701850e-01 0.00000000e+00 0.00000000e+00] [1.17298150e-01 1.53971172e-33 0.00000000e+00] [3.82701850e-01 5.00000000e-01 9.97886658e-36] [6.17298150e-01 5.00000000e-01 0.00000000e+00] [9.46240731e-01 6.16482933e-36 2.58386826e-01] [5.37592690e-02 9.47722734e-36 2.58386826e-01] [5.37592690e-02 1.54348561e-33 7.41613174e-01] [9.46240731e-01 0.00000000e+00 7.41613174e-01] [4.46240731e-01 5.00000000e-01 2.58386826e-01] [5.53759269e-01 5.00000000e-01 2.58386826e-01] [5.53759269e-01 5.00000000e-01 7.41613174e-01] [4.46240731e-01 5.00000000e-01 7.41613174e-01] [3.53229549e-01 1.67479280e-01 2.03858024e-35] [6.46770451e-01 8.32520720e-01 1.45840760e-35] [6.46770451e-01 1.67479280e-01 2.03546361e-35] [3.53229549e-01 8.32520720e-01 3.29730426e-35] [8.53229549e-01 6.67479280e-01 0.00000000e+00] [1.46770451e-01 3.32520720e-01 7.13516398e-35] [1.46770451e-01 6.67479280e-01 1.09773146e-35] [8.53229549e-01 3.32520720e-01 1.39560589e-35] [4.42389923e-01 1.72910390e-01 3.39256508e-01] [5.57610077e-01 8.27089610e-01 3.39256508e-01] [5.57610077e-01 1.72910390e-01 6.60743492e-01] [4.42389923e-01 8.27089610e-01 6.60743492e-01] [9.42389923e-01 6.72910390e-01 3.39256508e-01] [5.76100767e-02 3.27089610e-01 3.39256508e-01] [5.76100767e-02 6.72910390e-01 6.60743492e-01] [9.42389923e-01 3.27089610e-01 6.60743492e-01] [5.57610077e-01 8.27089610e-01 6.60743492e-01] [4.42389923e-01 1.72910390e-01 6.60743492e-01] [4.42389923e-01 8.27089610e-01 3.39256508e-01] [5.57610077e-01 1.72910390e-01 3.39256508e-01] [5.76100767e-02 3.27089610e-01 6.60743492e-01] [9.42389923e-01 6.72910390e-01 6.60743492e-01] [9.42389923e-01 3.27089610e-01 3.39256508e-01] [5.76100767e-02 6.72910390e-01 3.39256508e-01]] cellpar = Cell([[18.426631254544453, -3.4939152397211464e-36, 0.0], [-4.858824595909881e-36, 6.184488119387156, 0.0], [0.0, 0.0, 6.460217761894295]]) forces = [[-4.65153568e-28 -9.36710572e-28 0.00000000e+00] [ 4.07009372e-28 9.75740179e-28 0.00000000e+00] [-4.65153568e-28 -6.24473715e-28 0.00000000e+00] [ 1.16288392e-27 7.80592143e-29 0.00000000e+00] [ 6.78381287e-10 9.75740179e-30 -1.01924265e-29] [-6.78381287e-10 -4.87870090e-30 0.00000000e+00] [ 6.78381287e-10 9.75740179e-30 -2.03848529e-29] [-6.78381287e-10 -4.87870090e-30 0.00000000e+00] [ 2.90390297e-46 -3.69619299e-10 1.15610002e-08] [-2.90390297e-46 3.69619299e-10 1.15610002e-08] [ 2.90390297e-46 -3.69619299e-10 -1.15610002e-08] [-2.90390297e-46 3.69619299e-10 -1.15610002e-08] [ 2.90390297e-46 -3.69619299e-10 1.15610002e-08] [-2.90390297e-46 3.69619299e-10 1.15610002e-08] [ 2.90390297e-46 -3.69619299e-10 -1.15610002e-08] [-2.90390297e-46 3.69619299e-10 -1.15610002e-08] [ 2.89521317e-09 -1.52459403e-31 1.19087148e-09] [-2.89521317e-09 -3.04918806e-31 1.19087148e-09] [-2.89521317e-09 5.48967920e-46 -1.19087148e-09] [ 2.89521317e-09 1.52459403e-31 -1.19087148e-09] [ 2.89521317e-09 -3.04918806e-31 1.19087148e-09] [-2.89521317e-09 -3.04918806e-31 1.19087148e-09] [-2.89521317e-09 -7.62297015e-32 -1.19087148e-09] [ 2.89521317e-09 -5.48967920e-46 -1.19087148e-09] [ 3.70222847e-11 1.18894857e-08 0.00000000e+00] [-3.70222847e-11 -1.18894857e-08 0.00000000e+00] [-3.70222847e-11 1.18894857e-08 0.00000000e+00] [ 3.70222847e-11 -1.18894857e-08 0.00000000e+00] [ 3.70222847e-11 1.18894857e-08 0.00000000e+00] [-3.70222847e-11 -1.18894857e-08 0.00000000e+00] [-3.70222847e-11 1.18894857e-08 0.00000000e+00] [ 3.70222847e-11 -1.18894857e-08 0.00000000e+00] [-3.96840463e-09 9.98268940e-10 0.00000000e+00] [ 3.96840463e-09 -9.98268940e-10 0.00000000e+00] [ 3.96840463e-09 9.98268940e-10 0.00000000e+00] [-3.96840463e-09 -9.98268940e-10 0.00000000e+00] [-3.96840463e-09 9.98268940e-10 0.00000000e+00] [ 3.96840463e-09 -9.98268940e-10 0.00000000e+00] [ 3.96840463e-09 9.98268940e-10 0.00000000e+00] [-3.96840463e-09 -9.98268940e-10 0.00000000e+00] [-3.65824894e-10 1.37253814e-09 2.62045955e-10] [ 3.65824894e-10 -1.37253814e-09 2.62045955e-10] [ 3.65824894e-10 1.37253814e-09 -2.62045955e-10] [-3.65824894e-10 -1.37253814e-09 -2.62045955e-10] [-3.65824894e-10 1.37253814e-09 2.62045955e-10] [ 3.65824894e-10 -1.37253814e-09 2.62045955e-10] [ 3.65824894e-10 1.37253814e-09 -2.62045955e-10] [-3.65824894e-10 -1.37253814e-09 -2.62045955e-10] [ 3.65824894e-10 -1.37253814e-09 -2.62045955e-10] [-3.65824894e-10 1.37253814e-09 -2.62045955e-10] [-3.65824894e-10 -1.37253814e-09 2.62045955e-10] [ 3.65824894e-10 1.37253814e-09 2.62045955e-10] [ 3.65824894e-10 -1.37253814e-09 -2.62045955e-10] [-3.65824894e-10 1.37253814e-09 -2.62045955e-10] [-3.65824894e-10 -1.37253814e-09 2.62045955e-10] [ 3.65824894e-10 1.37253814e-09 2.62045955e-10] [ 5.26116458e-10 1.08835913e-09 7.89650310e-10] [-5.26116458e-10 -1.08835913e-09 7.89650310e-10] [-5.26116458e-10 1.08835913e-09 -7.89650310e-10] [ 5.26116458e-10 -1.08835913e-09 -7.89650310e-10] [ 5.26116458e-10 1.08835913e-09 7.89650310e-10] [-5.26116458e-10 -1.08835913e-09 7.89650310e-10] [-5.26116458e-10 1.08835913e-09 -7.89650310e-10] [ 5.26116458e-10 -1.08835913e-09 -7.89650310e-10] [-5.26116458e-10 -1.08835913e-09 -7.89650310e-10] [ 5.26116458e-10 1.08835913e-09 -7.89650310e-10] [ 5.26116458e-10 -1.08835913e-09 7.89650310e-10] [-5.26116458e-10 1.08835913e-09 7.89650310e-10] [-5.26116458e-10 -1.08835913e-09 -7.89650310e-10] [ 5.26116458e-10 1.08835913e-09 -7.89650310e-10] [ 5.26116458e-10 -1.08835913e-09 7.89650310e-10] [-5.26116458e-10 1.08835913e-09 7.89650310e-10] [-1.47470311e-09 2.79621793e-46 0.00000000e+00] [ 1.47470311e-09 -7.80592143e-29 0.00000000e+00] [-1.47470311e-09 9.75740179e-30 0.00000000e+00] [ 1.47470311e-09 -5.85444108e-29 0.00000000e+00] [ 1.79516258e-09 -3.40384838e-46 4.46855437e-09] [-1.79516258e-09 3.40384838e-46 4.46855437e-09] [-1.79516258e-09 3.40384838e-46 -4.46855437e-09] [ 1.79516258e-09 -3.40384838e-46 -4.46855437e-09] [ 1.79516258e-09 -3.40384838e-46 4.46855437e-09] [-1.79516258e-09 3.40384838e-46 4.46855437e-09] [-1.79516258e-09 3.40384838e-46 -4.46855437e-09] [ 1.79516258e-09 -3.40384838e-46 -4.46855437e-09] [-8.65648637e-10 -6.69497015e-10 9.55539981e-31] [ 8.65648637e-10 6.69497015e-10 2.54810662e-30] [ 8.65648637e-10 -6.69497015e-10 0.00000000e+00] [-8.65648637e-10 6.69497015e-10 -2.03052246e-30] [-8.65648637e-10 -6.69497015e-10 9.55539981e-31] [ 8.65648637e-10 6.69497015e-10 2.54810662e-30] [ 8.65648637e-10 -6.69497015e-10 0.00000000e+00] [-8.65648637e-10 6.69497015e-10 -1.27405331e-30] [-2.47766450e-09 -3.61587892e-10 -1.30972515e-09] [ 2.47766450e-09 3.61587892e-10 -1.30972515e-09] [ 2.47766450e-09 -3.61587892e-10 1.30972515e-09] [-2.47766450e-09 3.61587892e-10 1.30972515e-09] [-2.47766450e-09 -3.61587892e-10 -1.30972515e-09] [ 2.47766450e-09 3.61587892e-10 -1.30972515e-09] [ 2.47766450e-09 -3.61587892e-10 1.30972515e-09] [-2.47766450e-09 3.61587892e-10 1.30972515e-09] [ 2.47766450e-09 3.61587892e-10 1.30972515e-09] [-2.47766450e-09 -3.61587892e-10 1.30972515e-09] [-2.47766450e-09 3.61587892e-10 -1.30972515e-09] [ 2.47766450e-09 -3.61587892e-10 -1.30972515e-09] [ 2.47766450e-09 3.61587892e-10 1.30972515e-09] [-2.47766450e-09 -3.61587892e-10 1.30972515e-09] [-2.47766450e-09 3.61587892e-10 -1.30972515e-09] [ 2.47766450e-09 -3.61587892e-10 -1.30972515e-09]] stress = [-8.40097488e-11 -3.10603273e-11 2.61209529e-12 0.00000000e+00 0.00000000e+00 2.21513759e-31] energy per atom = -19.860834371541138 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0