element(s): ['Si'] AFLOW prototype label: A_cF136_227_aeg Parameter names: ['a', 'x2', 'x3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.7362', '0.76473335', '0.31636148', '0.12789779'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0.88973335 0.88973335 0.88973335] [0.44136148 0.44136148 0.25289779]] spacegroup = 227 cell = [[14.7362, 0, 0], [0, 14.7362, 0], [0, 0, 14.7362]] ========================================= Step Time Energy fmax BFGS: 0 17:19:49 -1015.745928 9.2180 BFGS: 1 17:19:49 -1019.741162 9.2655 BFGS: 2 17:19:50 -1023.277014 9.2946 BFGS: 3 17:19:50 -1026.518933 9.3152 BFGS: 4 17:19:51 -1029.558070 9.3317 BFGS: 5 17:19:51 -1032.451917 9.3467 BFGS: 6 17:19:52 -1035.239185 9.3613 BFGS: 7 17:19:53 -1037.946921 9.3759 BFGS: 8 17:19:54 -1040.595344 9.3886 BFGS: 9 17:19:54 -1043.203530 9.4041 BFGS: 10 17:19:55 -1045.775830 9.4198 BFGS: 11 17:19:55 -1048.320336 9.4357 BFGS: 12 17:19:56 -1050.843261 9.4516 BFGS: 13 17:19:57 -1053.349411 9.4676 BFGS: 14 17:19:57 -1055.842507 9.4834 BFGS: 15 17:19:58 -1058.325414 9.4989 BFGS: 16 17:19:58 -1060.800292 9.5140 BFGS: 17 17:19:59 -1063.268706 9.5285 BFGS: 18 17:19:59 -1065.731688 9.5423 BFGS: 19 17:20:00 -1068.189786 9.5552 BFGS: 20 17:20:01 -1070.643074 9.5672 BFGS: 21 17:20:01 -1073.091153 9.5780 BFGS: 22 17:20:02 -1075.533139 9.5876 BFGS: 23 17:20:02 -1077.967653 9.5958 BFGS: 24 17:20:03 -1080.392827 9.6025 BFGS: 25 17:20:03 -1082.806317 9.6076 BFGS: 26 17:20:04 -1085.205349 9.6110 BFGS: 27 17:20:05 -1087.586780 9.6124 BFGS: 28 17:20:05 -1089.947191 9.6117 BFGS: 29 17:20:06 -1092.283003 9.6089 BFGS: 30 17:20:06 -1094.590609 9.6038 BFGS: 31 17:20:07 -1096.866527 9.5964 BFGS: 32 17:20:08 -1099.107544 9.5865 BFGS: 33 17:20:08 -1101.310856 9.5743 BFGS: 34 17:20:09 -1103.474178 9.5597 BFGS: 35 17:20:09 -1105.595829 9.5429 BFGS: 36 17:20:10 -1107.674765 9.5239 BFGS: 37 17:20:11 -1109.710583 9.5028 BFGS: 38 17:20:11 -1111.703478 9.4798 BFGS: 39 17:20:12 -1113.654180 9.4551 BFGS: 40 17:20:12 -1115.563857 9.4289 BFGS: 41 17:20:13 -1117.434029 9.4013 BFGS: 42 17:20:13 -1119.266460 9.3725 BFGS: 43 17:20:14 -1121.063073 9.3426 BFGS: 44 17:20:14 -1122.825871 9.3118 BFGS: 45 17:20:14 -1124.556865 9.2803 BFGS: 46 17:20:15 -1126.258031 9.2481 BFGS: 47 17:20:15 -1127.931267 9.2154 BFGS: 48 17:20:16 -1129.578370 9.1822 BFGS: 49 17:20:17 -1131.201017 9.1487 BFGS: 50 17:20:17 -1132.800760 9.1150 BFGS: 51 17:20:18 -1134.379024 9.0810 BFGS: 52 17:20:18 -1135.937107 9.0469 BFGS: 53 17:20:18 -1137.476187 9.0126 BFGS: 54 17:20:19 -1138.997330 8.9783 BFGS: 55 17:20:19 -1140.501496 8.9439 BFGS: 56 17:20:20 -1141.989550 8.9095 BFGS: 57 17:20:20 -1143.462271 8.8751 BFGS: 58 17:20:20 -1144.920395 8.8430 BFGS: 59 17:20:21 -1146.363960 8.8086 BFGS: 60 17:20:21 -1147.794393 8.7743 BFGS: 61 17:20:21 -1149.212071 8.7400 BFGS: 62 17:20:22 -1150.617386 8.7059 BFGS: 63 17:20:22 -1152.010724 8.6718 BFGS: 64 17:20:23 -1153.392455 8.6378 BFGS: 65 17:20:23 -1154.762925 8.6039 BFGS: 66 17:20:24 -1156.122460 8.5701 BFGS: 67 17:20:24 -1157.471363 8.5363 BFGS: 68 17:20:25 -1158.809919 8.5027 BFGS: 69 17:20:25 -1160.138399 8.4691 BFGS: 70 17:20:26 -1161.457056 8.4357 BFGS: 71 17:20:26 -1162.766137 8.4023 BFGS: 72 17:20:27 -1164.065873 8.3691 BFGS: 73 17:20:27 -1165.356493 8.3360 BFGS: 74 17:20:28 -1166.638215 8.3029 BFGS: 75 17:20:29 -1167.911255 8.2700 BFGS: 76 17:20:29 -1169.175823 8.2372 BFGS: 77 17:20:29 -1170.432127 8.2046 BFGS: 78 17:20:29 -1171.680371 8.1720 BFGS: 79 17:20:30 -1172.920759 8.1396 BFGS: 80 17:20:30 -1174.153493 8.1074 BFGS: 81 17:20:31 -1175.378773 8.0752 BFGS: 82 17:20:31 -1176.596801 8.0433 BFGS: 83 17:20:32 -1177.807778 8.0114 BFGS: 84 17:20:33 -1179.011902 7.9798 BFGS: 85 17:20:33 -1180.209376 7.9482 BFGS: 86 17:20:33 -1181.400400 7.9169 BFGS: 87 17:20:34 -1182.585175 7.8857 BFGS: 88 17:20:34 -1183.763902 7.8548 BFGS: 89 17:20:35 -1184.936783 7.8239 BFGS: 90 17:20:35 -1186.104020 7.7933 BFGS: 91 17:20:35 -1187.265815 7.7629 BFGS: 92 17:20:36 -1188.422369 7.7327 BFGS: 93 17:20:36 -1189.573883 7.7026 BFGS: 94 17:20:37 -1190.720560 7.6728 BFGS: 95 17:20:37 -1191.862599 7.6432 BFGS: 96 17:20:38 -1193.000201 7.6137 BFGS: 97 17:20:38 -1194.133564 7.5845 BFGS: 98 17:20:39 -1195.262886 7.5555 BFGS: 99 17:20:39 -1196.388364 7.5268 BFGS: 100 17:20:39 -1197.510192 7.4982 BFGS: 101 17:20:40 -1198.628563 7.4699 BFGS: 102 17:20:40 -1199.743668 7.4418 BFGS: 103 17:20:41 -1200.855695 7.4139 BFGS: 104 17:20:41 -1201.964830 7.3863 BFGS: 105 17:20:42 -1203.071255 7.3589 BFGS: 106 17:20:42 -1204.175426 7.3339 BFGS: 107 17:20:43 -1205.277565 7.3070 BFGS: 108 17:20:44 -1206.377168 7.2803 BFGS: 109 17:20:45 -1207.474734 7.2537 BFGS: 110 17:20:45 -1208.570443 7.2274 BFGS: 111 17:20:46 -1209.664453 7.2013 BFGS: 112 17:20:46 -1210.756922 7.1754 BFGS: 113 17:20:47 -1211.848420 7.1543 BFGS: 114 17:20:47 -1212.938912 7.1287 BFGS: 115 17:20:48 -1214.028306 7.1034 BFGS: 116 17:20:48 -1215.116697 7.0782 BFGS: 117 17:20:49 -1216.204221 7.0533 BFGS: 118 17:20:49 -1217.291005 7.0286 BFGS: 119 17:20:50 -1218.377174 7.0041 BFGS: 120 17:20:50 -1219.462846 6.9797 BFGS: 121 17:20:51 -1220.548132 6.9556 BFGS: 122 17:20:52 -1221.633138 6.9316 BFGS: 123 17:20:52 -1222.717964 6.9078 BFGS: 124 17:20:53 -1223.802703 6.8841 BFGS: 125 17:20:54 -1224.887445 6.8606 BFGS: 126 17:20:55 -1225.972272 6.8373 BFGS: 127 17:20:55 -1227.057259 6.8141 BFGS: 128 17:20:56 -1228.142480 6.7910 BFGS: 129 17:20:56 -1229.227998 6.7680 BFGS: 130 17:20:57 -1230.313875 6.7452 BFGS: 131 17:20:57 -1231.400165 6.7225 BFGS: 132 17:20:58 -1232.488040 6.7091 BFGS: 133 17:20:59 -1233.566203 6.6858 BFGS: 134 17:21:00 -1234.603379 6.6591 BFGS: 135 17:21:01 -1236.007144 6.6680 BFGS: 136 17:21:02 -1237.195384 6.6565 BFGS: 137 17:21:03 -1238.377635 6.6444 BFGS: 138 17:21:03 -1239.559690 6.6320 BFGS: 139 17:21:04 -1240.739204 6.6190 BFGS: 140 17:21:04 -1241.910355 6.6045 BFGS: 141 17:21:05 -1243.062419 6.5871 BFGS: 142 17:21:06 -1244.176070 6.5641 BFGS: 143 17:21:06 -1245.216010 6.5309 BFGS: 144 17:21:07 -1246.142283 6.4822 BFGS: 145 17:21:08 -1247.463532 6.4826 BFGS: 146 17:21:09 -1248.723494 6.4758 BFGS: 147 17:21:09 -1249.979846 6.4687 BFGS: 148 17:21:10 -1251.237582 6.4619 BFGS: 149 17:21:10 -1252.495852 6.4550 BFGS: 150 17:21:11 -1253.754270 6.4480 BFGS: 151 17:21:12 -1255.012531 6.4409 BFGS: 152 17:21:13 -1256.270389 6.4336 BFGS: 153 17:21:14 -1257.527639 6.4261 BFGS: 154 17:21:15 -1258.784115 6.4184 BFGS: 155 17:21:15 -1260.039679 6.4105 BFGS: 156 17:21:15 -1261.294217 6.4024 BFGS: 157 17:21:16 -1262.547631 6.3940 BFGS: 158 17:21:17 -1263.799840 6.3854 BFGS: 159 17:21:17 -1265.050772 6.3765 BFGS: 160 17:21:18 -1266.300364 6.3673 BFGS: 161 17:21:18 -1267.548560 6.3579 BFGS: 162 17:21:19 -1268.795307 6.3482 BFGS: 163 17:21:20 -1270.040556 6.3382 BFGS: 164 17:21:20 -1271.284261 6.3279 BFGS: 165 17:21:21 -1272.526377 6.3174 BFGS: 166 17:21:22 -1273.766861 6.3065 BFGS: 167 17:21:22 -1275.005669 6.2954 BFGS: 168 17:21:23 -1276.243184 6.2887 BFGS: 169 17:21:23 -1277.477544 6.2767 BFGS: 170 17:21:24 -1278.711730 6.2647 BFGS: 171 17:21:25 -1279.944384 6.2525 BFGS: 172 17:21:25 -1281.175225 6.2422 BFGS: 173 17:21:26 -1282.403095 6.2292 BFGS: 174 17:21:26 -1283.628759 6.2159 BFGS: 175 17:21:27 -1284.852671 6.2023 BFGS: 176 17:21:27 -1286.074809 6.1884 BFGS: 177 17:21:28 -1287.295050 6.1742 BFGS: 178 17:21:28 -1288.513273 6.1597 BFGS: 179 17:21:29 -1289.729372 6.1449 BFGS: 180 17:21:29 -1290.943257 6.1298 BFGS: 181 17:21:30 -1292.154850 6.1144 BFGS: 182 17:21:30 -1293.364079 6.0987 BFGS: 183 17:21:31 -1294.570879 6.0826 BFGS: 184 17:21:31 -1295.775185 6.0662 BFGS: 185 17:21:32 -1296.976937 6.0495 BFGS: 186 17:21:33 -1298.176827 6.0418 BFGS: 187 17:21:33 -1299.364016 6.0231 BFGS: 188 17:21:34 -1300.552873 6.0046 BFGS: 189 17:21:34 -1301.741276 5.9861 BFGS: 190 17:21:35 -1302.928190 5.9674 BFGS: 191 17:21:36 -1304.113019 5.9485 BFGS: 192 17:21:36 -1305.295381 5.9292 BFGS: 193 17:21:37 -1306.475011 5.9097 BFGS: 194 17:21:38 -1307.651719 5.8898 BFGS: 195 17:21:39 -1308.826426 5.8790 BFGS: 196 17:21:39 -1309.998824 5.8584 BFGS: 197 17:21:39 -1311.168103 5.8375 BFGS: 198 17:21:40 -1312.333927 5.8162 BFGS: 199 17:21:41 -1313.497322 5.8040 BFGS: 200 17:21:41 -1314.661007 5.7824 BFGS: 201 17:21:42 -1315.819916 5.7602 BFGS: 202 17:21:42 -1316.974346 5.7376 BFGS: 203 17:21:43 -1318.124504 5.7144 BFGS: 204 17:21:44 -1319.270495 5.6909 BFGS: 205 17:21:44 -1320.412355 5.6669 BFGS: 206 17:21:45 -1321.550073 5.6425 BFGS: 207 17:21:46 -1322.683608 5.6176 BFGS: 208 17:21:46 -1323.814290 5.6018 BFGS: 209 17:21:48 -1324.935049 5.5754 BFGS: 210 17:21:49 -1326.054803 5.5490 BFGS: 211 17:21:49 -1327.171268 5.5223 BFGS: 212 17:21:50 -1328.283688 5.4953 BFGS: 213 17:21:50 -1329.391723 5.4678 BFGS: 214 17:21:51 -1330.495163 5.4399 BFGS: 215 17:21:52 -1331.593853 5.4116 BFGS: 216 17:21:52 -1332.687663 5.3829 BFGS: 217 17:21:53 -1333.776477 5.3536 BFGS: 218 17:21:53 -1334.860185 5.3240 BFGS: 219 17:21:54 -1335.938679 5.2938 BFGS: 220 17:21:55 -1337.012566 5.2680 BFGS: 221 17:21:55 -1338.078833 5.2366 BFGS: 222 17:21:56 -1339.140196 5.2048 BFGS: 223 17:21:57 -1340.196574 5.1726 BFGS: 224 17:21:57 -1341.247638 5.1399 BFGS: 225 17:21:58 -1342.293105 5.1068 BFGS: 226 17:21:58 -1343.332758 5.0732 BFGS: 227 17:21:59 -1344.366421 5.0392 BFGS: 228 17:21:59 -1345.393948 5.0046 BFGS: 229 17:22:00 -1346.415203 4.9694 BFGS: 230 17:22:01 -1347.430058 4.9338 BFGS: 231 17:22:01 -1348.438391 4.8976 BFGS: 232 17:22:02 -1349.440079 4.8609 BFGS: 233 17:22:02 -1350.435000 4.8237 BFGS: 234 17:22:03 -1351.423031 4.7859 BFGS: 235 17:22:03 -1352.404047 4.7475 BFGS: 236 17:22:04 -1353.377924 4.7086 BFGS: 237 17:22:04 -1354.344535 4.6691 BFGS: 238 17:22:05 -1355.303752 4.6290 BFGS: 239 17:22:05 -1356.255444 4.5883 BFGS: 240 17:22:06 -1357.199481 4.5471 BFGS: 241 17:22:06 -1358.135731 4.5053 BFGS: 242 17:22:06 -1359.064057 4.4628 BFGS: 243 17:22:07 -1359.984325 4.4198 BFGS: 244 17:22:07 -1360.896396 4.3761 BFGS: 245 17:22:08 -1361.800132 4.3318 BFGS: 246 17:22:09 -1362.695392 4.2869 BFGS: 247 17:22:10 -1363.582032 4.2414 BFGS: 248 17:22:10 -1364.459909 4.1952 BFGS: 249 17:22:11 -1365.328876 4.1483 BFGS: 250 17:22:12 -1366.188786 4.1008 BFGS: 251 17:22:12 -1367.039490 4.0527 BFGS: 252 17:22:12 -1367.880837 4.0039 BFGS: 253 17:22:13 -1368.712674 3.9543 BFGS: 254 17:22:13 -1369.534846 3.9042 BFGS: 255 17:22:14 -1370.347198 3.8533 BFGS: 256 17:22:14 -1371.149572 3.8017 BFGS: 257 17:22:15 -1371.941807 3.7494 BFGS: 258 17:22:15 -1372.723743 3.6964 BFGS: 259 17:22:16 -1373.495216 3.6426 BFGS: 260 17:22:16 -1374.256061 3.5882 BFGS: 261 17:22:17 -1375.006261 3.5346 BFGS: 262 17:22:17 -1375.744845 3.4785 BFGS: 263 17:22:18 -1376.472959 3.4218 BFGS: 264 17:22:18 -1377.190713 3.3740 BFGS: 265 17:22:19 -1377.897521 3.3158 BFGS: 266 17:22:19 -1378.592768 3.2568 BFGS: 267 17:22:20 -1379.276245 3.1970 BFGS: 268 17:22:20 -1379.947744 3.1364 BFGS: 269 17:22:21 -1380.607069 3.0750 BFGS: 270 17:22:21 -1381.254029 3.0128 BFGS: 271 17:22:22 -1381.888437 2.9498 BFGS: 272 17:22:22 -1382.510103 2.8920 BFGS: 273 17:22:22 -1383.118838 2.8536 BFGS: 274 17:22:22 -1383.714450 2.8137 BFGS: 275 17:22:22 -1384.296746 2.7725 BFGS: 276 17:22:23 -1384.865531 2.7298 BFGS: 277 17:22:23 -1385.420609 2.6856 BFGS: 278 17:22:24 -1385.961780 2.6400 BFGS: 279 17:22:24 -1386.488843 2.5929 BFGS: 280 17:22:25 -1387.001596 2.5443 BFGS: 281 17:22:25 -1387.499833 2.4942 BFGS: 282 17:22:26 -1387.983348 2.4425 BFGS: 283 17:22:26 -1388.451932 2.3893 BFGS: 284 17:22:27 -1388.905372 2.3345 BFGS: 285 17:22:27 -1389.343455 2.2780 BFGS: 286 17:22:27 -1389.765967 2.2200 BFGS: 287 17:22:28 -1390.172688 2.1603 BFGS: 288 17:22:28 -1390.563399 2.0990 BFGS: 289 17:22:29 -1390.937878 2.0359 BFGS: 290 17:22:29 -1391.295899 1.9712 BFGS: 291 17:22:30 -1391.637236 1.9047 BFGS: 292 17:22:30 -1391.961660 1.8364 BFGS: 293 17:22:31 -1392.268938 1.7664 BFGS: 294 17:22:31 -1392.558836 1.6945 BFGS: 295 17:22:32 -1392.831116 1.6208 BFGS: 296 17:22:32 -1393.085541 1.5451 BFGS: 297 17:22:33 -1393.321866 1.4676 BFGS: 298 17:22:33 -1393.539847 1.3881 BFGS: 299 17:22:34 -1393.740332 1.3183 BFGS: 300 17:22:34 -1393.921461 1.2302 BFGS: 301 17:22:35 -1394.083892 1.1446 BFGS: 302 17:22:35 -1394.227465 1.0568 BFGS: 303 17:22:36 -1394.351639 0.9668 BFGS: 304 17:22:36 -1394.456028 0.8743 BFGS: 305 17:22:37 -1394.540310 0.7793 BFGS: 306 17:22:37 -1394.604192 0.6815 BFGS: 307 17:22:37 -1394.647402 0.5805 BFGS: 308 17:22:38 -1394.670143 0.4774 BFGS: 309 17:22:39 -1394.674116 0.4125 BFGS: 310 17:22:40 -1394.674719 0.4069 BFGS: 311 17:22:40 -1394.703834 0.1160 BFGS: 312 17:22:41 -1394.712993 0.0669 BFGS: 313 17:22:41 -1394.715994 0.0185 BFGS: 314 17:22:42 -1394.716152 0.0040 BFGS: 315 17:22:43 -1394.716160 0.0006 BFGS: 316 17:22:43 -1394.716160 0.0002 BFGS: 317 17:22:44 -1394.716160 0.0000 BFGS: 318 17:22:44 -1394.716160 0.0000 BFGS: 319 17:22:44 -1394.716160 0.0000 BFGS: 320 17:22:45 -1394.716160 0.0000 Minimization converged after 320 steps. Maximum force component: 8.022316084945649e-10 eV/Angstrom Maximum stress component: 5.330358219909786e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[1.14390490e-33 0.00000000e+00 0.00000000e+00] [3.96180443e-33 5.00000000e-01 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 2.35778406e-33 5.00000000e-01] [7.50000000e-01 2.50000000e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 2.50000000e-01] [2.50000000e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 7.50000000e-01 2.50000000e-01] [9.06295109e-01 9.06295109e-01 9.06295109e-01] [9.37048906e-02 5.93704891e-01 4.06295109e-01] [5.93704891e-01 4.06295109e-01 9.37048906e-02] [4.06295109e-01 9.37048906e-02 5.93704891e-01] [6.56295109e-01 1.56295109e-01 8.43704891e-01] [3.43704891e-01 3.43704891e-01 3.43704891e-01] [1.56295109e-01 8.43704891e-01 6.56295109e-01] [8.43704891e-01 6.56295109e-01 1.56295109e-01] [1.56295109e-01 6.56295109e-01 8.43704891e-01] [6.56295109e-01 8.43704891e-01 1.56295109e-01] [8.43704891e-01 1.56295109e-01 6.56295109e-01] [5.93704891e-01 9.37048906e-02 4.06295109e-01] [9.37048906e-02 4.06295109e-01 5.93704891e-01] [4.06295109e-01 5.93704891e-01 9.37048906e-02] [9.06295109e-01 4.06295109e-01 4.06295109e-01] [9.37048906e-02 9.37048906e-02 9.06295109e-01] [5.93704891e-01 9.06295109e-01 5.93704891e-01] [6.56295109e-01 6.56295109e-01 3.43704891e-01] [3.43704891e-01 8.43704891e-01 8.43704891e-01] [1.56295109e-01 3.43704891e-01 1.56295109e-01] [1.56295109e-01 1.56295109e-01 3.43704891e-01] [6.56295109e-01 3.43704891e-01 6.56295109e-01] [5.93704891e-01 5.93704891e-01 9.06295109e-01] [9.37048906e-02 9.06295109e-01 9.37048906e-02] [4.06295109e-01 9.06295109e-01 4.06295109e-01] [9.06295109e-01 9.37048906e-02 9.37048906e-02] [8.43704891e-01 3.43704891e-01 8.43704891e-01] [3.43704891e-01 6.56295109e-01 6.56295109e-01] [3.43704891e-01 1.56295109e-01 1.56295109e-01] [9.06295109e-01 5.93704891e-01 5.93704891e-01] [4.06295109e-01 4.06295109e-01 9.06295109e-01] [8.43704891e-01 8.43704891e-01 3.43704891e-01] [4.42722888e-01 4.42722888e-01 2.56367259e-01] [5.57277112e-01 5.72771122e-02 7.56367259e-01] [5.72771122e-02 9.42722888e-01 7.43632741e-01] [9.42722888e-01 5.57277112e-01 2.43632741e-01] [2.56367259e-01 4.42722888e-01 4.42722888e-01] [7.56367259e-01 5.57277112e-01 5.72771122e-02] [7.43632741e-01 5.72771122e-02 9.42722888e-01] [2.43632741e-01 9.42722888e-01 5.57277112e-01] [4.42722888e-01 2.56367259e-01 4.42722888e-01] [5.72771122e-02 7.56367259e-01 5.57277112e-01] [9.42722888e-01 7.43632741e-01 5.72771122e-02] [5.57277112e-01 2.43632741e-01 9.42722888e-01] [1.92722888e-01 6.92722888e-01 4.93632741e-01] [8.07277112e-01 8.07277112e-01 9.93632741e-01] [6.92722888e-01 3.07277112e-01 6.36725942e-03] [3.07277112e-01 1.92722888e-01 5.06367259e-01] [1.92722888e-01 5.06367259e-01 3.07277112e-01] [3.07277112e-01 6.36725942e-03 6.92722888e-01] [8.07277112e-01 9.93632741e-01 8.07277112e-01] [6.92722888e-01 4.93632741e-01 1.92722888e-01] [6.36725942e-03 6.92722888e-01 3.07277112e-01] [5.06367259e-01 3.07277112e-01 1.92722888e-01] [4.93632741e-01 1.92722888e-01 6.92722888e-01] [9.93632741e-01 8.07277112e-01 8.07277112e-01] [6.92722888e-01 1.92722888e-01 4.93632741e-01] [1.92722888e-01 3.07277112e-01 5.06367259e-01] [3.07277112e-01 6.92722888e-01 6.36725942e-03] [4.93632741e-01 6.92722888e-01 1.92722888e-01] [5.06367259e-01 1.92722888e-01 3.07277112e-01] [6.36725942e-03 3.07277112e-01 6.92722888e-01] [1.92722888e-01 4.93632741e-01 6.92722888e-01] [3.07277112e-01 5.06367259e-01 1.92722888e-01] [6.92722888e-01 6.36725942e-03 3.07277112e-01] [5.72771122e-02 5.57277112e-01 7.56367259e-01] [5.57277112e-01 9.42722888e-01 2.43632741e-01] [9.42722888e-01 5.72771122e-02 7.43632741e-01] [5.72771122e-02 7.43632741e-01 9.42722888e-01] [9.42722888e-01 2.43632741e-01 5.57277112e-01] [5.57277112e-01 7.56367259e-01 5.72771122e-02] [2.43632741e-01 5.57277112e-01 9.42722888e-01] [7.43632741e-01 9.42722888e-01 5.72771122e-02] [7.56367259e-01 5.72771122e-02 5.57277112e-01] [4.42722888e-01 9.42722888e-01 7.56367259e-01] [5.57277112e-01 5.57277112e-01 2.56367259e-01] [5.72771122e-02 4.42722888e-01 2.43632741e-01] [2.56367259e-01 9.42722888e-01 9.42722888e-01] [7.43632741e-01 5.57277112e-01 4.42722888e-01] [2.43632741e-01 4.42722888e-01 5.72771122e-02] [4.42722888e-01 7.56367259e-01 9.42722888e-01] [5.72771122e-02 2.56367259e-01 5.72771122e-02] [5.57277112e-01 7.43632741e-01 4.42722888e-01] [1.92722888e-01 1.92722888e-01 9.93632741e-01] [8.07277112e-01 3.07277112e-01 4.93632741e-01] [6.92722888e-01 8.07277112e-01 5.06367259e-01] [1.92722888e-01 6.36725942e-03 8.07277112e-01] [8.07277112e-01 4.93632741e-01 3.07277112e-01] [6.92722888e-01 9.93632741e-01 6.92722888e-01] [6.36725942e-03 1.92722888e-01 8.07277112e-01] [5.06367259e-01 8.07277112e-01 6.92722888e-01] [9.93632741e-01 3.07277112e-01 3.07277112e-01] [6.92722888e-01 6.92722888e-01 9.93632741e-01] [1.92722888e-01 8.07277112e-01 6.36725942e-03] [5.06367259e-01 6.92722888e-01 8.07277112e-01] [6.36725942e-03 8.07277112e-01 1.92722888e-01] [1.92722888e-01 9.93632741e-01 1.92722888e-01] [6.92722888e-01 5.06367259e-01 8.07277112e-01] [5.72771122e-02 5.72771122e-02 2.56367259e-01] [5.57277112e-01 4.42722888e-01 7.43632741e-01] [5.72771122e-02 2.43632741e-01 4.42722888e-01] [5.57277112e-01 2.56367259e-01 5.57277112e-01] [2.43632741e-01 5.72771122e-02 4.42722888e-01] [7.43632741e-01 4.42722888e-01 5.57277112e-01] [9.42722888e-01 4.42722888e-01 7.56367259e-01] [4.42722888e-01 5.57277112e-01 7.43632741e-01] [7.56367259e-01 4.42722888e-01 9.42722888e-01] [2.56367259e-01 5.57277112e-01 5.57277112e-01] [9.42722888e-01 2.56367259e-01 9.42722888e-01] [4.42722888e-01 7.43632741e-01 5.57277112e-01] [3.07277112e-01 8.07277112e-01 4.93632741e-01] [8.07277112e-01 1.92722888e-01 6.36725942e-03] [8.07277112e-01 6.36725942e-03 1.92722888e-01] [3.07277112e-01 9.93632741e-01 3.07277112e-01] [9.93632741e-01 1.92722888e-01 1.92722888e-01] [4.93632741e-01 8.07277112e-01 3.07277112e-01] [8.07277112e-01 6.92722888e-01 5.06367259e-01] [9.93632741e-01 6.92722888e-01 6.92722888e-01] [8.07277112e-01 5.06367259e-01 6.92722888e-01] [4.42722888e-01 5.72771122e-02 2.43632741e-01] [4.42722888e-01 2.43632741e-01 5.72771122e-02] [2.56367259e-01 5.72771122e-02 5.72771122e-02] [9.42722888e-01 9.42722888e-01 2.56367259e-01] [7.56367259e-01 9.42722888e-01 4.42722888e-01] [9.42722888e-01 7.56367259e-01 4.42722888e-01] [3.07277112e-01 3.07277112e-01 9.93632741e-01] [3.07277112e-01 4.93632741e-01 8.07277112e-01] [4.93632741e-01 3.07277112e-01 8.07277112e-01]] cellpar = Cell([[13.069423793580675, -2.5419346061518047e-32, -3.120621429530132e-32], [-8.447746915098727e-33, 13.069423793580675, 1.5102062754361022e-17], [3.076889481300039e-32, 1.5102062754361003e-17, 13.069423793580675]]) forces = [[ 4.40321101e-30 -4.72539718e-30 -1.91163795e-29] [ 1.53575408e-29 1.54649362e-29 8.59163124e-31] [-1.24578653e-29 2.45935444e-29 -2.64192661e-29] [-3.00707093e-30 -4.83279257e-30 5.15497874e-30] [ 2.57748937e-30 1.71832625e-30 -1.56797270e-29] [-7.51767733e-30 2.57748937e-30 -6.01414187e-30] [-1.34244238e-29 -6.76590960e-30 -1.35318192e-29] [-8.59163124e-31 -8.21574737e-30 2.57748937e-30] [ 8.02231608e-10 8.02231608e-10 8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 8.02231608e-10] [-8.02231608e-10 8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 8.02231608e-10 -8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 8.02231608e-10] [-8.02231608e-10 8.02231608e-10 8.02231608e-10] [ 8.02231608e-10 8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 8.02231608e-10] [-8.02231608e-10 8.02231608e-10 8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 8.02231608e-10] [-8.02231608e-10 8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 8.02231608e-10 8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 8.02231608e-10] [-8.02231608e-10 8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 8.02231608e-10 -8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 8.02231608e-10] [ 8.02231608e-10 8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 8.02231608e-10] [-8.02231608e-10 8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 8.02231608e-10 8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [-8.02231608e-10 8.02231608e-10 8.02231608e-10] [-8.02231608e-10 8.02231608e-10 8.02231608e-10] [ 8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [ 8.02231608e-10 8.02231608e-10 8.02231608e-10] [-8.02231608e-10 -8.02231608e-10 -8.02231608e-10] [ 1.57908246e-10 1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 1.57908246e-10 2.85359451e-10] [ 1.57908246e-10 -1.57908246e-10 2.85359451e-10] [-2.85359451e-10 1.57908246e-10 1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 -1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 -2.85359451e-10 1.57908246e-10] [-1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [ 1.57908246e-10 2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 2.85359451e-10 1.57908246e-10] [ 1.57908246e-10 1.57908246e-10 2.85359451e-10] [-1.57908246e-10 -1.57908246e-10 2.85359451e-10] [ 1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 1.57908246e-10 -2.85359451e-10] [ 1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 -2.85359451e-10 1.57908246e-10] [-1.57908246e-10 2.85359451e-10 -1.57908246e-10] [ 1.57908246e-10 2.85359451e-10 1.57908246e-10] [-2.85359451e-10 1.57908246e-10 -1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 1.57908246e-10 2.85359451e-10] [ 1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 1.57908246e-10 -2.85359451e-10] [ 2.85359451e-10 1.57908246e-10 1.57908246e-10] [-2.85359451e-10 1.57908246e-10 -1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 1.57908246e-10 2.85359451e-10 1.57908246e-10] [-1.57908246e-10 -2.85359451e-10 1.57908246e-10] [ 1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 1.57908246e-10 2.85359451e-10] [ 1.57908246e-10 -1.57908246e-10 2.85359451e-10] [-1.57908246e-10 2.85359451e-10 1.57908246e-10] [ 1.57908246e-10 2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 1.57908246e-10 -1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 1.57908246e-10 2.85359451e-10] [-2.85359451e-10 1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 -2.85359451e-10 1.57908246e-10] [-1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 2.85359451e-10 1.57908246e-10] [ 1.57908246e-10 1.57908246e-10 2.85359451e-10] [-1.57908246e-10 -1.57908246e-10 2.85359451e-10] [ 1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [ 1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 2.85359451e-10 -1.57908246e-10] [ 1.57908246e-10 2.85359451e-10 1.57908246e-10] [-2.85359451e-10 1.57908246e-10 -1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 1.57908246e-10 2.85359451e-10] [ 1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [-2.85359451e-10 1.57908246e-10 -1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 1.57908246e-10 2.85359451e-10 1.57908246e-10] [ 1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 -1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 1.57908246e-10 2.85359451e-10] [-1.57908246e-10 2.85359451e-10 1.57908246e-10] [-1.57908246e-10 -2.85359451e-10 -1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 1.57908246e-10 -2.85359451e-10] [ 1.57908246e-10 -1.57908246e-10 2.85359451e-10] [-2.85359451e-10 1.57908246e-10 1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 -2.85359451e-10 1.57908246e-10] [ 1.57908246e-10 2.85359451e-10 -1.57908246e-10] [-1.57908246e-10 -1.57908246e-10 2.85359451e-10] [-1.57908246e-10 1.57908246e-10 -2.85359451e-10] [-1.57908246e-10 -2.85359451e-10 1.57908246e-10] [-1.57908246e-10 2.85359451e-10 -1.57908246e-10] [ 2.85359451e-10 1.57908246e-10 1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 -1.57908246e-10] [-1.57908246e-10 1.57908246e-10 -2.85359451e-10] [ 2.85359451e-10 1.57908246e-10 1.57908246e-10] [-1.57908246e-10 -2.85359451e-10 1.57908246e-10] [ 1.57908246e-10 -1.57908246e-10 2.85359451e-10] [ 1.57908246e-10 2.85359451e-10 -1.57908246e-10] [-2.85359451e-10 -1.57908246e-10 -1.57908246e-10] [ 1.57908246e-10 1.57908246e-10 -2.85359451e-10] [-2.85359451e-10 1.57908246e-10 1.57908246e-10] [ 1.57908246e-10 -2.85359451e-10 1.57908246e-10] [-1.57908246e-10 -1.57908246e-10 2.85359451e-10] [-1.57908246e-10 2.85359451e-10 -1.57908246e-10] [ 2.85359451e-10 -1.57908246e-10 -1.57908246e-10]] stress = [-5.33035822e-11 -5.33035822e-11 -5.33035822e-11 -3.60955909e-29 3.19588459e-59 4.56242728e-60] energy per atom = -10.255265884683778 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0