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 21:53:18 -437.391337 22.9136 BFGS: 1 21:53:18 -480.489007 19.9632 BFGS: 2 21:53:18 -524.485891 16.5937 BFGS: 3 21:53:18 -568.133733 17.4565 BFGS: 4 21:53:18 -602.413151 15.4115 BFGS: 5 21:53:18 -629.882627 12.5289 BFGS: 6 21:53:18 -655.488521 12.9696 BFGS: 7 21:53:18 -673.026491 10.1629 BFGS: 8 21:53:19 -687.118209 7.6666 BFGS: 9 21:53:20 -698.961951 5.8286 BFGS: 10 21:53:22 -708.886363 5.7799 BFGS: 11 21:53:24 -714.619087 3.0250 BFGS: 12 21:53:26 -718.880775 3.6863 BFGS: 13 21:53:27 -721.605952 4.9212 BFGS: 14 21:53:27 -723.820745 5.5339 BFGS: 15 21:53:28 -725.902488 5.9300 BFGS: 16 21:53:29 -728.012579 6.1867 BFGS: 17 21:53:30 -730.123505 6.3451 BFGS: 18 21:53:33 -732.221948 6.4230 BFGS: 19 21:53:41 -734.300158 6.4328 BFGS: 20 21:53:46 -736.349590 6.3830 BFGS: 21 21:53:51 -738.365920 6.2820 BFGS: 22 21:53:57 -740.353006 6.1437 BFGS: 23 21:54:04 -742.317529 5.9856 BFGS: 24 21:54:10 -744.266037 5.8178 BFGS: 25 21:54:16 -746.210145 5.6501 BFGS: 26 21:54:21 -748.152002 5.4870 BFGS: 27 21:54:26 -750.103530 5.3991 BFGS: 28 21:54:29 -752.065154 5.3825 BFGS: 29 21:54:33 -754.042908 5.3597 BFGS: 30 21:54:39 -756.036079 5.3374 BFGS: 31 21:54:41 -758.043610 5.3117 BFGS: 32 21:54:43 -760.065184 5.2819 BFGS: 33 21:54:45 -762.099220 5.2502 BFGS: 34 21:54:50 -764.145340 5.2112 BFGS: 35 21:54:54 -766.202560 5.1681 BFGS: 36 21:54:55 -768.261836 5.1200 BFGS: 37 21:54:57 -770.326604 5.0651 BFGS: 38 21:55:00 -772.392654 5.2291 BFGS: 39 21:55:02 -774.460633 5.4274 BFGS: 40 21:55:03 -776.531046 5.6442 BFGS: 41 21:55:08 -778.617997 5.8416 BFGS: 42 21:55:13 -780.729974 6.0544 BFGS: 43 21:55:15 -782.945051 6.2619 BFGS: 44 21:55:16 -785.322104 6.4852 BFGS: 45 21:55:19 -788.031023 6.7098 BFGS: 46 21:55:23 -791.242490 6.9612 BFGS: 47 21:55:26 -795.297715 8.2091 BFGS: 48 21:55:30 -800.187228 8.9680 BFGS: 49 21:55:36 -805.530666 10.1249 BFGS: 50 21:55:46 -812.378591 11.2448 BFGS: 51 21:55:50 -821.403830 11.2722 BFGS: 52 21:55:52 -826.901740 14.8852 BFGS: 53 21:55:55 -832.901401 18.3451 BFGS: 54 21:55:58 -837.194444 11.6550 BFGS: 55 21:56:00 -840.842883 10.6190 BFGS: 56 21:56:02 -844.111476 9.0066 BFGS: 57 21:56:06 -847.340278 8.3424 BFGS: 58 21:56:08 -850.539885 7.6824 BFGS: 59 21:56:09 -853.926594 7.3690 BFGS: 60 21:56:11 -857.623358 7.1123 BFGS: 61 21:56:12 -861.899202 7.0948 BFGS: 62 21:56:14 -866.873512 7.2968 BFGS: 63 21:56:15 -872.927228 7.3443 BFGS: 64 21:56:16 -879.932153 8.9483 BFGS: 65 21:56:20 -886.393979 12.6352 BFGS: 66 21:56:23 -894.588805 15.3946 BFGS: 67 21:56:26 -906.796656 16.5846 BFGS: 68 21:56:28 -920.749748 17.3147 BFGS: 69 21:56:31 -935.496413 16.1075 BFGS: 70 21:56:35 -946.828045 9.4985 BFGS: 71 21:56:38 -950.648983 8.8603 BFGS: 72 21:56:44 -953.854700 8.4587 BFGS: 73 21:56:48 -956.895220 8.5032 BFGS: 74 21:56:50 -959.820791 8.7103 BFGS: 75 21:56:52 -962.627243 9.0584 BFGS: 76 21:56:55 -965.301427 9.8359 BFGS: 77 21:57:01 -967.865821 10.7222 BFGS: 78 21:57:03 -970.372685 11.4796 BFGS: 79 21:57:04 -972.862653 12.1132 BFGS: 80 21:57:05 -975.373265 12.6312 BFGS: 81 21:57:06 -977.939333 13.0466 BFGS: 82 21:57:08 -980.582595 13.3584 BFGS: 83 21:57:10 -983.320122 13.5757 BFGS: 84 21:57:13 -986.161799 13.7017 BFGS: 85 21:57:15 -989.091484 13.7352 BFGS: 86 21:57:16 -992.085266 13.6696 BFGS: 87 21:57:18 -995.083909 13.4636 BFGS: 88 21:57:20 -998.014268 13.0722 BFGS: 89 21:57:22 -1000.808765 12.4934 BFGS: 90 21:57:25 -1003.333700 11.8229 BFGS: 91 21:57:28 -1005.583197 11.1492 BFGS: 92 21:57:30 -1007.603180 10.5025 BFGS: 93 21:57:41 -1009.450767 9.9106 BFGS: 94 21:57:44 -1011.176869 9.3719 BFGS: 95 21:57:48 -1012.814709 8.8803 BFGS: 96 21:57:51 -1014.390000 8.4351 BFGS: 97 21:57:55 -1015.917926 8.1154 BFGS: 98 21:57:59 -1017.408159 8.1536 BFGS: 99 21:58:02 -1018.866415 8.1511 BFGS: 100 21:58:04 -1020.295976 8.1100 BFGS: 101 21:58:06 -1021.698924 8.0335 BFGS: 102 21:58:08 -1023.076051 7.9219 BFGS: 103 21:58:11 -1024.425726 7.7818 BFGS: 104 21:58:12 -1025.746160 7.6126 BFGS: 105 21:58:14 -1027.041808 7.4110 BFGS: 106 21:58:17 -1028.312635 7.1829 BFGS: 107 21:58:18 -1029.707725 6.8459 BFGS: 108 21:58:19 -1031.356591 6.3883 BFGS: 109 21:58:20 -1033.126789 5.9047 BFGS: 110 21:58:22 -1034.898421 5.4077 BFGS: 111 21:58:22 -1036.623933 4.9158 BFGS: 112 21:58:23 -1038.311524 4.4067 BFGS: 113 21:58:24 -1039.920610 4.0857 BFGS: 114 21:58:25 -1041.439625 4.0719 BFGS: 115 21:58:26 -1042.880973 4.0874 BFGS: 116 21:58:27 -1044.257988 4.0984 BFGS: 117 21:58:28 -1045.589876 4.1642 BFGS: 118 21:58:30 -1046.892526 4.4809 BFGS: 119 21:58:31 -1048.159130 4.8113 BFGS: 120 21:58:33 -1049.393346 5.1464 BFGS: 121 21:58:34 -1050.594873 5.5037 BFGS: 122 21:58:35 -1051.765251 5.8672 BFGS: 123 21:58:36 -1052.903986 6.2511 BFGS: 124 21:58:36 -1054.008798 6.6383 BFGS: 125 21:58:37 -1055.080286 7.0524 BFGS: 126 21:58:39 -1056.118354 7.4676 BFGS: 127 21:58:39 -1057.131440 8.1573 BFGS: 128 21:58:40 -1058.131081 9.3993 BFGS: 129 21:58:43 -1059.141115 10.8266 BFGS: 130 21:58:46 -1060.863590 13.7732 BFGS: 131 21:58:49 -1062.681186 16.4281 BFGS: 132 21:58:51 -1064.438670 18.8557 BFGS: 133 21:58:52 -1066.043497 21.1437 BFGS: 134 21:58:56 -1067.763488 23.1906 BFGS: 135 21:58:58 -1069.551739 25.4045 BFGS: 136 21:59:01 -1071.377876 27.7251 BFGS: 137 21:59:03 -1073.133603 30.4470 BFGS: 138 21:59:06 -1074.790482 33.2161 BFGS: 139 21:59:10 -1076.495775 36.1790 BFGS: 140 21:59:12 -1078.237264 39.6855 BFGS: 141 21:59:15 -1080.113309 43.2666 BFGS: 142 21:59:16 -1081.911062 47.0427 BFGS: 143 21:59:20 -1083.615070 50.5915 BFGS: 144 21:59:24 -1085.327759 54.0159 BFGS: 145 21:59:32 -1087.136651 57.3984 BFGS: 146 21:59:37 -1089.171694 60.8419 BFGS: 147 21:59:40 -1091.256379 63.7939 BFGS: 148 21:59:42 -1093.479319 66.2921 BFGS: 149 21:59:43 -1095.584465 67.0369 BFGS: 150 21:59:44 -1097.755609 68.3322 BFGS: 151 21:59:45 -1099.811988 67.4228 BFGS: 152 21:59:45 -1101.886650 67.4252 BFGS: 153 21:59:46 -1103.906223 66.0729 BFGS: 154 21:59:47 -1105.911370 65.0778 BFGS: 155 21:59:48 -1107.889826 63.4158 BFGS: 156 21:59:49 -1109.853093 61.8704 BFGS: 157 21:59:50 -1111.797506 59.9728 BFGS: 158 21:59:51 -1113.727523 58.1589 BFGS: 159 21:59:54 -1115.637614 56.1840 BFGS: 160 21:59:59 -1117.529379 54.2969 BFGS: 161 22:00:05 -1119.390472 52.3550 BFGS: 162 22:00:07 -1121.165468 50.5881 BFGS: 163 22:00:11 -1122.871885 48.8680 BFGS: 164 22:00:14 -1124.520383 47.2940 BFGS: 165 22:00:16 -1126.122512 45.7961 BFGS: 166 22:00:17 -1127.696341 44.3954 BFGS: 167 22:00:18 -1129.253259 43.0513 BFGS: 168 22:00:19 -1130.810181 41.7949 BFGS: 169 22:00:20 -1132.390055 40.5724 BFGS: 170 22:00:21 -1134.026748 39.3891 BFGS: 171 22:00:22 -1135.792028 38.1526 BFGS: 172 22:00:23 -1137.252123 37.1695 BFGS: 173 22:00:23 -1138.763364 36.1862 BFGS: 174 22:00:24 -1140.355811 35.2149 BFGS: 175 22:00:25 -1142.046019 34.2535 BFGS: 176 22:00:25 -1143.881930 33.3120 BFGS: 177 22:00:26 -1145.954167 32.3382 BFGS: 178 22:00:28 -1148.385793 31.3146 BFGS: 179 22:00:30 -1151.343946 30.2005 BFGS: 180 22:00:35 -1155.076832 28.9263 BFGS: 181 22:00:36 -1159.936875 27.3766 BFGS: 182 22:00:40 -1166.383862 25.4231 BFGS: 183 22:00:42 -1174.359225 22.9987 BFGS: 184 22:00:43 -1183.285417 20.0665 BFGS: 185 22:00:44 -1192.257417 17.4640 BFGS: 186 22:00:46 -1197.764046 18.0004 BFGS: 187 22:00:50 -1201.969095 18.5193 BFGS: 188 22:00:52 -1206.177076 19.4293 BFGS: 189 22:00:54 -1210.711274 20.6471 BFGS: 190 22:00:55 -1216.353098 22.5914 BFGS: 191 22:00:57 -1225.659651 27.1708 BFGS: 192 22:00:58 -1230.532537 30.8084 BFGS: 193 22:01:00 -1234.295018 33.5289 BFGS: 194 22:01:02 -1237.760773 35.8825 BFGS: 195 22:01:03 -1241.129181 37.9720 BFGS: 196 22:01:05 -1244.433949 39.8996 BFGS: 197 22:01:09 -1247.834721 41.6510 BFGS: 198 22:01:11 -1251.249541 43.3596 BFGS: 199 22:01:14 -1254.999399 44.7855 BFGS: 200 22:01:17 -1258.778872 46.4398 BFGS: 201 22:01:21 -1263.585319 46.8320 BFGS: 202 22:01:25 -1267.686476 49.1018 BFGS: 203 22:01:27 -1271.313811 47.6925 BFGS: 204 22:01:27 -1274.488892 48.3134 BFGS: 205 22:01:28 -1277.167152 47.3267 BFGS: 206 22:01:29 -1279.578927 46.7952 BFGS: 207 22:01:29 -1281.771149 46.0648 BFGS: 208 22:01:30 -1283.845796 45.4626 BFGS: 209 22:01:32 -1285.800928 44.8398 BFGS: 210 22:01:33 -1287.734189 44.2884 BFGS: 211 22:01:33 -1289.599977 43.7237 BFGS: 212 22:01:34 -1291.487317 43.2040 BFGS: 213 22:01:37 -1293.340719 42.6619 BFGS: 214 22:01:39 -1295.208229 42.1422 BFGS: 215 22:01:40 -1297.060911 41.5942 BFGS: 216 22:01:41 -1298.933257 41.0445 BFGS: 217 22:01:44 -1300.773868 40.4561 BFGS: 218 22:01:45 -1302.606566 39.8587 BFGS: 219 22:01:47 -1304.395764 39.2233 BFGS: 220 22:01:48 -1306.157224 38.5774 BFGS: 221 22:01:51 -1307.863480 37.9012 BFGS: 222 22:01:52 -1309.527333 37.2212 BFGS: 223 22:01:53 -1311.130639 36.5245 BFGS: 224 22:01:54 -1312.685503 35.8335 BFGS: 225 22:01:56 -1314.182618 35.1395 BFGS: 226 22:01:57 -1315.631642 34.4578 BFGS: 227 22:02:00 -1317.033819 33.7831 BFGS: 228 22:02:03 -1318.389354 33.1211 BFGS: 229 22:02:05 -1319.721677 32.4719 BFGS: 230 22:02:07 -1320.994181 31.8294 BFGS: 231 22:02:10 -1322.329633 31.1963 BFGS: 232 22:02:13 -1323.552975 30.5432 BFGS: 233 22:02:16 -1324.958020 29.8948 BFGS: 234 22:02:20 -1326.366498 29.1860 BFGS: 235 22:02:23 -1327.772116 28.4807 BFGS: 236 22:02:25 -1329.175115 27.7630 BFGS: 237 22:02:26 -1330.575743 27.0423 BFGS: 238 22:02:28 -1331.975228 26.3137 BFGS: 239 22:02:29 -1333.375433 25.5784 BFGS: 240 22:02:34 -1334.777793 24.8341 BFGS: 241 22:02:36 -1336.184257 24.0810 BFGS: 242 22:02:38 -1337.596644 23.3167 BFGS: 243 22:02:39 -1339.017246 22.5404 BFGS: 244 22:02:41 -1340.448300 21.7500 BFGS: 245 22:02:43 -1341.892588 20.9437 BFGS: 246 22:02:45 -1343.352842 20.8825 BFGS: 247 22:02:46 -1344.832477 20.8953 BFGS: 248 22:02:48 -1346.334854 20.9161 BFGS: 249 22:02:49 -1347.862845 20.9398 BFGS: 250 22:02:51 -1349.420768 20.9684 BFGS: 251 22:02:55 -1351.013240 21.0019 BFGS: 252 22:02:57 -1352.643251 21.0400 BFGS: 253 22:02:58 -1354.314797 21.0808 BFGS: 254 22:02:59 -1356.027839 21.1287 BFGS: 255 22:03:01 -1357.783055 21.1660 BFGS: 256 22:03:02 -1359.572570 21.1997 BFGS: 257 22:03:03 -1361.394667 21.2228 BFGS: 258 22:03:04 -1363.228379 21.2313 BFGS: 259 22:03:05 -1365.075547 21.2277 BFGS: 260 22:03:06 -1366.897883 21.1923 BFGS: 261 22:03:07 -1368.714023 21.1490 BFGS: 262 22:03:09 -1370.484365 21.0793 BFGS: 263 22:03:10 -1372.232201 20.9927 BFGS: 264 22:03:12 -1373.934448 20.8933 BFGS: 265 22:03:14 -1375.602798 20.7677 BFGS: 266 22:03:17 -1377.233230 20.6297 BFGS: 267 22:03:20 -1378.832551 20.4756 BFGS: 268 22:03:21 -1380.403631 20.3103 BFGS: 269 22:03:22 -1381.951139 20.1323 BFGS: 270 22:03:23 -1383.479287 19.9459 BFGS: 271 22:03:26 -1384.991508 19.7510 BFGS: 272 22:03:27 -1386.491357 19.5514 BFGS: 273 22:03:29 -1387.981063 19.3482 BFGS: 274 22:03:31 -1389.463187 19.1450 BFGS: 275 22:03:32 -1390.938335 18.9435 BFGS: 276 22:03:34 -1392.407249 18.7465 BFGS: 277 22:03:35 -1393.870298 18.5561 BFGS: 278 22:03:36 -1395.327045 18.5305 BFGS: 279 22:03:38 -1396.776585 18.7574 BFGS: 280 22:03:43 -1398.217317 18.9835 BFGS: 281 22:03:45 -1399.647627 19.2093 BFGS: 282 22:03:46 -1401.065407 19.4323 BFGS: 283 22:03:47 -1402.468203 19.6518 BFGS: 284 22:03:49 -1403.853164 19.8674 BFGS: 285 22:03:50 -1405.217900 20.0764 BFGS: 286 22:03:50 -1406.559717 20.2789 BFGS: 287 22:03:51 -1407.876083 20.4726 BFGS: 288 22:03:52 -1409.164228 20.6570 BFGS: 289 22:03:54 -1410.421330 20.8305 BFGS: 290 22:03:55 -1411.644142 20.9923 BFGS: 291 22:03:57 -1412.829531 21.1402 BFGS: 292 22:03:59 -1413.971563 21.2732 BFGS: 293 22:04:00 -1415.065036 21.3911 BFGS: 294 22:04:05 -1416.105341 21.4924 BFGS: 295 22:04:09 -1417.087758 21.5751 BFGS: 296 22:04:09 -1418.013118 21.6422 BFGS: 297 22:04:13 -1418.882803 21.6993 BFGS: 298 22:04:17 -1419.725236 21.7548 BFGS: 299 22:04:19 -1420.553422 21.8163 BFGS: 300 22:04:21 -1421.374348 21.8802 BFGS: 301 22:04:22 -1422.190200 21.9504 BFGS: 302 22:04:24 -1423.002376 22.0228 BFGS: 303 22:04:26 -1423.810915 22.1001 BFGS: 304 22:04:27 -1424.616230 22.1791 BFGS: 305 22:04:28 -1425.418096 22.2617 BFGS: 306 22:04:30 -1426.216811 22.3456 BFGS: 307 22:04:32 -1427.012290 22.4323 BFGS: 308 22:04:35 -1427.804961 22.5202 BFGS: 309 22:04:37 -1428.595035 22.6105 BFGS: 310 22:04:38 -1429.383375 22.7020 BFGS: 311 22:04:39 -1430.165514 22.7961 BFGS: 312 22:04:41 -1430.949696 22.8906 BFGS: 313 22:04:43 -1431.736684 22.9888 BFGS: 314 22:04:46 -1432.505481 23.0809 BFGS: 315 22:04:53 -1433.283969 23.1782 BFGS: 316 22:04:59 -1434.078945 23.2856 BFGS: 317 22:05:02 -1434.896923 23.4001 BFGS: 318 22:05:06 -1435.739780 23.5254 BFGS: 319 22:05:09 -1436.620178 23.6631 BFGS: 320 22:05:13 -1437.550759 23.8205 BFGS: 321 22:05:16 -1438.549737 24.0003 BFGS: 322 22:05:20 -1439.640265 24.2132 BFGS: 323 22:05:22 -1440.843549 24.4619 BFGS: 324 22:05:25 -1442.153663 24.7440 BFGS: 325 22:05:28 -1443.510405 25.0369 BFGS: 326 22:05:29 -1444.848115 25.3191 BFGS: 327 22:05:31 -1446.139056 25.5857 BFGS: 328 22:05:32 -1447.381950 25.8376 BFGS: 329 22:05:34 -1448.581940 26.0780 BFGS: 330 22:05:36 -1449.744555 26.3076 BFGS: 331 22:05:40 -1450.880904 26.5317 BFGS: 332 22:05:45 -1451.982381 26.7412 BFGS: 333 22:05:48 -1453.058284 26.9466 BFGS: 334 22:05:50 -1454.111856 27.1399 BFGS: 335 22:05:53 -1455.146580 27.3286 BFGS: 336 22:05:54 -1456.164367 27.5079 BFGS: 337 22:05:55 -1457.163475 27.6846 BFGS: 338 22:05:57 -1458.146035 27.8464 BFGS: 339 22:06:00 -1459.112764 28.0081 BFGS: 340 22:06:03 -1460.064177 28.1550 BFGS: 341 22:06:06 -1461.000501 28.3028 BFGS: 342 22:06:08 -1461.928311 28.4374 BFGS: 343 22:06:13 -1462.836590 28.5712 BFGS: 344 22:06:14 -1463.728533 28.6916 BFGS: 345 22:06:17 -1464.604795 28.8125 BFGS: 346 22:06:21 -1465.466234 28.9200 BFGS: 347 22:06:21 -1466.312882 29.0294 BFGS: 348 22:06:22 -1467.145563 29.1252 BFGS: 349 22:06:23 -1467.963766 29.2234 BFGS: 350 22:06:23 -1468.768597 29.3083 BFGS: 351 22:06:24 -1469.559957 29.3962 BFGS: 352 22:06:26 -1470.338675 29.4701 BFGS: 353 22:06:28 -1471.104617 29.5480 BFGS: 354 22:06:30 -1471.858659 29.6112 BFGS: 355 22:06:33 -1472.600602 29.6795 BFGS: 356 22:06:35 -1473.331368 29.7321 BFGS: 357 22:06:38 -1474.050687 29.7908 BFGS: 358 22:06:40 -1474.759523 29.8332 BFGS: 359 22:06:42 -1475.457587 29.8826 BFGS: 360 22:06:43 -1476.145346 29.9167 BFGS: 361 22:06:45 -1476.823215 29.9561 BFGS: 362 22:06:46 -1477.491971 29.9808 BFGS: 363 22:06:46 -1478.151294 30.0112 BFGS: 364 22:06:47 -1478.802072 30.0273 BFGS: 365 22:06:50 -1479.444047 30.0494 BFGS: 366 22:06:51 -1480.078050 30.0576 BFGS: 367 22:06:52 -1480.703797 30.0715 BFGS: 368 22:06:54 -1481.322168 30.0728 BFGS: 369 22:06:55 -1481.932936 30.0794 BFGS: 370 22:06:57 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22:50:55 -2452.838786 10.6792 BFGS: 2379 22:50:56 -2453.094249 10.5236 BFGS: 2380 22:50:57 -2453.357291 10.3600 BFGS: 2381 22:50:59 -2453.629356 10.1675 BFGS: 2382 22:51:01 -2453.912837 9.9182 BFGS: 2383 22:51:02 -2454.210382 9.6546 BFGS: 2384 22:51:03 -2454.526426 9.2624 BFGS: 2385 22:51:04 -2454.867637 8.8929 BFGS: 2386 22:51:06 -2455.241994 8.1293 BFGS: 2387 22:51:08 -2455.682121 7.5637 BFGS: 2388 22:51:10 -2456.032459 5.6442 BFGS: 2389 22:51:11 -2456.279257 5.6515 BFGS: 2390 22:51:12 -2456.435303 4.7269 BFGS: 2391 22:51:13 -2456.546493 4.3494 BFGS: 2392 22:51:14 -2456.643319 4.0516 BFGS: 2393 22:51:16 -2456.728283 3.8216 BFGS: 2394 22:51:17 -2456.801748 3.6118 BFGS: 2395 22:51:19 -2456.864159 3.4219 BFGS: 2396 22:51:21 -2456.915842 3.2462 BFGS: 2397 22:51:22 -2456.957207 3.0644 BFGS: 2398 22:51:23 -2456.990159 2.8715 BFGS: 2399 22:51:25 -2457.018044 2.6503 BFGS: 2400 22:51:26 -2457.047701 2.3641 BFGS: 2401 22:51:27 -2457.089127 1.9866 BFGS: 2402 22:51:29 -2457.155918 1.9523 BFGS: 2403 22:51:30 -2457.253587 2.0732 BFGS: 2404 22:51:31 -2457.308936 2.1165 BFGS: 2405 22:51:33 -2457.358473 2.1344 BFGS: 2406 22:51:34 -2457.407059 2.1384 BFGS: 2407 22:51:35 -2457.455563 2.1330 BFGS: 2408 22:51:36 -2457.504119 2.1189 BFGS: 2409 22:51:38 -2457.552382 2.1009 BFGS: 2410 22:51:39 -2457.599729 2.0715 BFGS: 2411 22:51:41 -2457.645747 2.0341 BFGS: 2412 22:51:42 -2457.689636 1.9900 BFGS: 2413 22:51:43 -2457.730344 1.9403 BFGS: 2414 22:51:44 -2457.766998 1.8788 BFGS: 2415 22:51:45 -2457.798147 1.8096 BFGS: 2416 22:51:47 -2457.821926 1.7236 BFGS: 2417 22:51:48 -2457.834792 1.6089 BFGS: 2418 22:51:48 -2457.836675 1.5855 BFGS: 2419 22:51:50 -2457.839284 1.5533 BFGS: 2420 22:51:51 -2457.840071 1.5486 BFGS: 2421 22:51:52 -2457.840617 1.5515 BFGS: 2422 22:51:54 -2457.840995 1.5523 BFGS: 2423 22:51:54 -2457.841279 1.5517 BFGS: 2424 22:51:56 -2457.841487 1.5484 BFGS: 2425 22:51:56 -2457.841579 1.5445 BFGS: 2426 22:51:57 -2457.841644 1.5410 BFGS: 2427 22:51:58 -2457.841668 1.5402 BFGS: 2428 22:51:59 -2457.841709 1.5378 BFGS: 2429 22:52:00 -2457.841712 1.5380 BFGS: 2430 22:52:01 -2457.841714 1.5378 BFGS: 2431 22:52:02 -2457.841716 1.5371 BFGS: 2432 22:52:02 -2457.841719 1.5363 BFGS: 2433 22:52:03 -2457.841726 1.5348 BFGS: 2434 22:52:04 -2457.841739 1.5328 BFGS: 2435 22:52:05 -2457.841773 1.5297 BFGS: 2436 22:52:05 -2457.841854 1.5255 BFGS: 2437 22:52:06 -2457.842051 1.5198 BFGS: 2438 22:52:07 -2457.842524 1.5126 BFGS: 2439 22:52:08 -2457.843649 1.5045 BFGS: 2440 22:52:09 -2457.846297 1.4979 BFGS: 2441 22:52:10 -2457.852499 1.4931 BFGS: 2442 22:52:11 -2457.866637 1.4978 BFGS: 2443 22:52:12 -2457.900935 1.5215 BFGS: 2444 22:52:13 -2457.975846 1.7976 BFGS: 2445 22:52:14 -2458.057720 2.0846 BFGS: 2446 22:52:15 -2458.148242 2.2671 BFGS: 2447 22:52:16 -2458.244750 2.3951 BFGS: 2448 22:52:17 -2458.344883 2.4912 BFGS: 2449 22:52:18 -2458.450410 2.5667 BFGS: 2450 22:52:19 -2458.557201 2.6223 BFGS: 2451 22:52:20 -2458.664438 2.6615 BFGS: 2452 22:52:21 -2458.773236 2.6874 BFGS: 2453 22:52:23 -2458.882037 2.7013 BFGS: 2454 22:52:23 -2458.992463 2.7042 BFGS: 2455 22:52:24 -2459.102312 2.6969 BFGS: 2456 22:52:25 -2459.212138 2.6801 BFGS: 2457 22:52:26 -2459.321760 2.6546 BFGS: 2458 22:52:27 -2459.430993 2.6206 BFGS: 2459 22:52:28 -2459.539608 2.5788 BFGS: 2460 22:52:30 -2459.647487 2.5303 BFGS: 2461 22:52:30 -2459.755638 2.4738 BFGS: 2462 22:52:32 -2459.861030 2.4094 BFGS: 2463 22:52:32 -2459.964673 2.3504 BFGS: 2464 22:52:34 -2460.066176 2.3069 BFGS: 2465 22:52:36 -2460.165275 2.2541 BFGS: 2466 22:52:37 -2460.261613 2.1920 BFGS: 2467 22:52:38 -2460.354815 2.1205 BFGS: 2468 22:52:39 -2460.444495 2.0391 BFGS: 2469 22:52:40 -2460.528980 1.9509 BFGS: 2470 22:52:41 -2460.609314 1.8518 BFGS: 2471 22:52:42 -2460.685744 1.7401 BFGS: 2472 22:52:43 -2460.757018 1.6162 BFGS: 2473 22:52:43 -2460.822524 1.4793 BFGS: 2474 22:52:44 -2460.881609 1.3284 BFGS: 2475 22:52:45 -2460.933612 1.1617 BFGS: 2476 22:52:46 -2460.977797 0.9765 BFGS: 2477 22:52:48 -2461.013470 0.7685 BFGS: 2478 22:52:49 -2461.038901 0.5362 BFGS: 2479 22:52:50 -2461.053369 0.2619 BFGS: 2480 22:52:50 -2461.055933 0.1514 BFGS: 2481 22:52:51 -2461.057619 0.0696 BFGS: 2482 22:52:52 -2461.058809 0.0242 BFGS: 2483 22:52:53 -2461.058987 0.0239 BFGS: 2484 22:52:54 -2461.059012 0.0037 BFGS: 2485 22:52:55 -2461.059014 0.0018 BFGS: 2486 22:52:55 -2461.059015 0.0009 BFGS: 2487 22:52:57 -2461.059015 0.0002 BFGS: 2488 22:52:57 -2461.059015 0.0001 BFGS: 2489 22:52:58 -2461.059015 0.0000 BFGS: 2490 22:52:59 -2461.059015 0.0000 BFGS: 2491 22:53:00 -2461.059015 0.0000 BFGS: 2492 22:53:01 -2461.059015 0.0000 BFGS: 2493 22:53:02 -2461.059015 0.0000 BFGS: 2494 22:53:03 -2461.059015 0.0000 BFGS: 2495 22:53:04 -2461.059015 0.0000 BFGS: 2496 22:53:05 -2461.059015 0.0000 BFGS: 2497 22:53:06 -2461.059015 0.0000 BFGS: 2498 22:53:06 -2461.059015 0.0000 BFGS: 2499 22:53:08 -2461.059015 0.0000 BFGS: 2500 22:53:08 -2461.059015 0.0000 Minimization converged after 2500 steps. Maximum force component: 8.659255875249862e-09 eV/Angstrom Maximum stress component: 1.9231891270238497e-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', '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 3.50105356e-31] [7.50000000e-01 7.50000000e-01 1.40539143e-30] [7.50000000e-01 2.50000000e-01 0.00000000e+00] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [8.52332363e-01 8.63062715e-32 5.00000000e-01] [1.47667637e-01 0.00000000e+00 5.00000000e-01] [3.52332363e-01 5.00000000e-01 5.00000000e-01] [6.47667637e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 7.82145220e-01 1.89356183e-01] [0.00000000e+00 2.17854780e-01 1.89356183e-01] [1.29878458e-33 7.82145220e-01 8.10643817e-01] [0.00000000e+00 2.17854780e-01 8.10643817e-01] [5.00000000e-01 2.82145220e-01 1.89356183e-01] [5.00000000e-01 7.17854780e-01 1.89356183e-01] [5.00000000e-01 2.82145220e-01 8.10643817e-01] [5.00000000e-01 7.17854780e-01 8.10643817e-01] [8.51458235e-01 1.86453859e-38 1.06465797e-01] [1.48541765e-01 4.29551327e-36 1.06465797e-01] [1.48541765e-01 0.00000000e+00 8.93534203e-01] [8.51458235e-01 0.00000000e+00 8.93534203e-01] [3.51458235e-01 5.00000000e-01 1.06465797e-01] [6.48541765e-01 5.00000000e-01 1.06465797e-01] [6.48541765e-01 5.00000000e-01 8.93534203e-01] [3.51458235e-01 5.00000000e-01 8.93534203e-01] [6.58137459e-01 6.45602838e-01 5.68751042e-35] [3.41862541e-01 3.54397162e-01 0.00000000e+00] [3.41862541e-01 6.45602838e-01 0.00000000e+00] [6.58137459e-01 3.54397162e-01 4.51913597e-35] [1.58137459e-01 1.45602838e-01 9.15067554e-35] [8.41862541e-01 8.54397162e-01 0.00000000e+00] [8.41862541e-01 1.45602838e-01 0.00000000e+00] [1.58137459e-01 8.54397162e-01 2.61838254e-35] [4.46539386e-01 3.89112255e-01 5.00000000e-01] [5.53460614e-01 6.10887745e-01 5.00000000e-01] [5.53460614e-01 3.89112255e-01 5.00000000e-01] [4.46539386e-01 6.10887745e-01 5.00000000e-01] [9.46539386e-01 8.89112255e-01 5.00000000e-01] [5.34606139e-02 1.10887745e-01 5.00000000e-01] [5.34606139e-02 8.89112255e-01 5.00000000e-01] [9.46539386e-01 1.10887745e-01 5.00000000e-01] [9.44960057e-01 9.02340972e-01 8.49924136e-02] [5.50399434e-02 9.76590275e-02 8.49924136e-02] [5.50399434e-02 9.02340972e-01 9.15007586e-01] [9.44960057e-01 9.76590275e-02 9.15007586e-01] [4.44960057e-01 4.02340972e-01 8.49924136e-02] [5.55039943e-01 5.97659028e-01 8.49924136e-02] [5.55039943e-01 4.02340972e-01 9.15007586e-01] [4.44960057e-01 5.97659028e-01 9.15007586e-01] [5.50399434e-02 9.76590275e-02 9.15007586e-01] [9.44960057e-01 9.02340972e-01 9.15007586e-01] [9.44960057e-01 9.76590275e-02 8.49924136e-02] [5.50399434e-02 9.02340972e-01 8.49924136e-02] [5.55039943e-01 5.97659028e-01 9.15007586e-01] [4.44960057e-01 4.02340972e-01 9.15007586e-01] [4.44960057e-01 5.97659028e-01 8.49924136e-02] [5.55039943e-01 4.02340972e-01 8.49924136e-02] [3.61664905e-01 3.10542365e-01 1.66097487e-01] [6.38335095e-01 6.89457635e-01 1.66097487e-01] [6.38335095e-01 3.10542365e-01 8.33902513e-01] [3.61664905e-01 6.89457635e-01 8.33902513e-01] [8.61664905e-01 8.10542365e-01 1.66097487e-01] [1.38335095e-01 1.89457635e-01 1.66097487e-01] [1.38335095e-01 8.10542365e-01 8.33902513e-01] [8.61664905e-01 1.89457635e-01 8.33902513e-01] [6.38335095e-01 6.89457635e-01 8.33902513e-01] [3.61664905e-01 3.10542365e-01 8.33902513e-01] [3.61664905e-01 6.89457635e-01 1.66097487e-01] [6.38335095e-01 3.10542365e-01 1.66097487e-01] [1.38335095e-01 1.89457635e-01 8.33902513e-01] [8.61664905e-01 8.10542365e-01 8.33902513e-01] [8.61664905e-01 1.89457635e-01 1.66097487e-01] [1.38335095e-01 8.10542365e-01 1.66097487e-01] [7.26445515e-01 1.86375395e-36 0.00000000e+00] [2.73554485e-01 5.53598182e-37 3.18686667e-35] [2.26445515e-01 5.00000000e-01 0.00000000e+00] [7.73554485e-01 5.00000000e-01 2.79165304e-35] [9.17853706e-01 0.00000000e+00 2.98341983e-01] [8.21462941e-02 0.00000000e+00 2.98341983e-01] [8.21462941e-02 0.00000000e+00 7.01658017e-01] [9.17853706e-01 0.00000000e+00 7.01658017e-01] [4.17853706e-01 5.00000000e-01 2.98341983e-01] [5.82146294e-01 5.00000000e-01 2.98341983e-01] [5.82146294e-01 5.00000000e-01 7.01658017e-01] [4.17853706e-01 5.00000000e-01 7.01658017e-01] [4.19396800e-01 1.56527699e-01 1.22694531e-35] [5.80603200e-01 8.43472301e-01 1.20815091e-35] [5.80603200e-01 1.56527699e-01 3.24782290e-35] [4.19396800e-01 8.43472301e-01 0.00000000e+00] [9.19396800e-01 6.56527699e-01 2.55006746e-35] [8.06031997e-02 3.43472301e-01 0.00000000e+00] [8.06031997e-02 6.56527699e-01 0.00000000e+00] [9.19396800e-01 3.43472301e-01 1.12418465e-35] [4.11209618e-01 1.76021110e-01 3.51716512e-01] [5.88790382e-01 8.23978890e-01 3.51716512e-01] [5.88790382e-01 1.76021110e-01 6.48283488e-01] [4.11209618e-01 8.23978890e-01 6.48283488e-01] [9.11209618e-01 6.76021110e-01 3.51716512e-01] [8.87903821e-02 3.23978890e-01 3.51716512e-01] [8.87903821e-02 6.76021110e-01 6.48283488e-01] [9.11209618e-01 3.23978890e-01 6.48283488e-01] [5.88790382e-01 8.23978890e-01 6.48283488e-01] [4.11209618e-01 1.76021110e-01 6.48283488e-01] [4.11209618e-01 8.23978890e-01 3.51716512e-01] [5.88790382e-01 1.76021110e-01 3.51716512e-01] [8.87903821e-02 3.23978890e-01 6.48283488e-01] [9.11209618e-01 6.76021110e-01 6.48283488e-01] [9.11209618e-01 3.23978890e-01 3.51716512e-01] [8.87903821e-02 6.76021110e-01 3.51716512e-01]] cellpar = Cell([[12.043820197752966, -1.0247538811638828e-36, 0.0], [1.6242710759216115e-35, 6.578278686361772, 0.0], [0.0, 0.0, 7.383600528137469]]) forces = [[-1.14010787e-28 -9.96354601e-28 0.00000000e+00] [-2.05011832e-64 -8.30295501e-29 0.00000000e+00] [-6.08057530e-28 5.17368496e-65 0.00000000e+00] [ 4.37041350e-28 1.19354978e-28 0.00000000e+00] [ 6.31035955e-10 -5.36919792e-47 0.00000000e+00] [-6.31035955e-10 2.59467344e-30 -2.91231690e-30] [ 6.31035955e-10 -5.36919792e-47 0.00000000e+00] [-6.31035955e-10 5.36919792e-47 0.00000000e+00] [-9.11589923e-45 -3.69192843e-09 3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 3.66541912e-09] [-9.11589923e-45 -3.69192843e-09 -3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 -3.66541912e-09] [-9.11589923e-45 -3.69192843e-09 3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 3.66541912e-09] [-9.11589923e-45 -3.69192843e-09 -3.66541912e-09] [ 9.11589923e-45 3.69192843e-09 -3.66541912e-09] [-8.65925588e-09 7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 6.62718156e-09] [-8.65925588e-09 7.36776697e-46 6.62718156e-09] [-8.65925588e-09 7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 -6.62718156e-09] [ 8.65925588e-09 -7.36776697e-46 6.62718156e-09] [-8.65925588e-09 7.36776697e-46 6.62718156e-09] [-2.18402404e-10 -6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 -6.43947826e-09 0.00000000e+00] [-2.18402404e-10 6.43947826e-09 0.00000000e+00] [-2.18402404e-10 -6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 6.43947826e-09 0.00000000e+00] [ 2.18402404e-10 -6.43947826e-09 0.00000000e+00] [-2.18402404e-10 6.43947826e-09 0.00000000e+00] [ 1.33519975e-09 -9.66499055e-10 3.64039612e-30] [-1.33519975e-09 9.66499055e-10 1.16492676e-29] [-1.33519975e-09 -9.66499055e-10 1.16492676e-29] [ 1.33519975e-09 9.66499055e-10 -2.76670105e-29] [ 1.33519975e-09 -9.66499055e-10 0.00000000e+00] [-1.33519975e-09 9.66499055e-10 1.74739014e-29] [-1.33519975e-09 -9.66499055e-10 1.16492676e-29] [ 1.33519975e-09 9.66499055e-10 -2.32985352e-29] [-3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 5.94613338e-10] [-3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 5.94613338e-10] [-3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 -3.65212153e-09 5.94613338e-10] [-3.26540688e-09 3.65212153e-09 5.94613338e-10] [-3.26540688e-09 -3.65212153e-09 -5.94613338e-10] [ 3.26540688e-09 3.65212153e-09 -5.94613338e-10] [ 8.83905933e-10 7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 -7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 7.01565697e-09 2.11320678e-09] [ 8.83905933e-10 -7.01565697e-09 -2.11320678e-09] [-8.83905933e-10 7.01565697e-09 -2.11320678e-09] [ 6.09278052e-09 -5.18406982e-46 0.00000000e+00] [-6.09278052e-09 5.18406982e-46 0.00000000e+00] [ 6.09278052e-09 -5.18406982e-46 0.00000000e+00] [-6.09278052e-09 5.18406982e-46 0.00000000e+00] [ 3.69154919e-09 -3.14097130e-46 -4.12551381e-09] [-3.69154919e-09 -5.18934688e-30 -4.12551381e-09] [-3.69154919e-09 -2.59467344e-30 4.12551381e-09] [ 3.69154919e-09 3.89201016e-30 4.12551381e-09] [ 3.69154919e-09 -3.14097130e-46 -4.12551381e-09] [-3.69154919e-09 3.14097130e-46 -4.12551381e-09] [-3.69154919e-09 3.14097130e-46 4.12551381e-09] [ 3.69154919e-09 -3.14097130e-46 4.12551381e-09] [ 6.36870135e-09 -2.76466165e-09 0.00000000e+00] [-6.36870135e-09 2.76466165e-09 0.00000000e+00] [-6.36870135e-09 -2.76466165e-09 0.00000000e+00] [ 6.36870135e-09 2.76466165e-09 0.00000000e+00] [ 6.36870135e-09 -2.76466165e-09 0.00000000e+00] [-6.36870135e-09 2.76466165e-09 0.00000000e+00] [-6.36870135e-09 -2.76466165e-09 0.00000000e+00] [ 6.36870135e-09 2.76466165e-09 0.00000000e+00] [ 2.41201536e-09 -2.39086771e-09 2.44099168e-09] [-2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 -2.39086771e-09 2.44099168e-09] [-2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 -2.44099168e-09] [-2.41201536e-09 2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 2.44099168e-09] [-2.41201536e-09 2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 -2.39086771e-09 -2.44099168e-09] [ 2.41201536e-09 2.39086771e-09 2.44099168e-09] [-2.41201536e-09 -2.39086771e-09 2.44099168e-09]] stress = [ 8.37015735e-11 1.92318913e-10 -1.42400805e-10 0.00000000e+00 0.00000000e+00 7.96551554e-32] energy per atom = -22.787583469075454 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0