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 16:00:14 -1015.745928 9.217966 BFGS: 1 16:00:14 -1019.741162 9.265512 BFGS: 2 16:00:14 -1023.277014 9.294630 BFGS: 3 16:00:15 -1026.518933 9.315159 BFGS: 4 16:00:15 -1029.558070 9.331750 BFGS: 5 16:00:16 -1032.451917 9.346727 BFGS: 6 16:00:16 -1035.239185 9.361252 BFGS: 7 16:00:16 -1037.946921 9.375871 BFGS: 8 16:00:17 -1040.595344 9.388627 BFGS: 9 16:00:17 -1043.203530 9.404064 BFGS: 10 16:00:18 -1045.775830 9.419761 BFGS: 11 16:00:18 -1048.320336 9.435652 BFGS: 12 16:00:19 -1050.843261 9.451636 BFGS: 13 16:00:19 -1053.349411 9.467592 BFGS: 14 16:00:19 -1055.842507 9.483393 BFGS: 15 16:00:19 -1058.325414 9.498902 BFGS: 16 16:00:20 -1060.800292 9.513979 BFGS: 17 16:00:20 -1063.268706 9.528484 BFGS: 18 16:00:20 -1065.731688 9.542272 BFGS: 19 16:00:20 -1068.189786 9.555206 BFGS: 20 16:00:21 -1070.643074 9.567152 BFGS: 21 16:00:21 -1073.091153 9.577985 BFGS: 22 16:00:21 -1075.533139 9.587580 BFGS: 23 16:00:21 -1077.967653 9.595811 BFGS: 24 16:00:21 -1080.392827 9.602546 BFGS: 25 16:00:22 -1082.806317 9.607646 BFGS: 26 16:00:22 -1085.205349 9.610969 BFGS: 27 16:00:22 -1087.586780 9.612373 BFGS: 28 16:00:22 -1089.947191 9.611723 BFGS: 29 16:00:22 -1092.283003 9.608899 BFGS: 30 16:00:22 -1094.590609 9.603800 BFGS: 31 16:00:22 -1096.866527 9.596354 BFGS: 32 16:00:23 -1099.107544 9.586524 BFGS: 33 16:00:23 -1101.310856 9.574306 BFGS: 34 16:00:23 -1103.474178 9.559736 BFGS: 35 16:00:23 -1105.595829 9.542887 BFGS: 36 16:00:23 -1107.674765 9.523862 BFGS: 37 16:00:23 -1109.710583 9.502793 BFGS: 38 16:00:23 -1111.703478 9.479832 BFGS: 39 16:00:24 -1113.654180 9.455146 BFGS: 40 16:00:24 -1115.563857 9.428906 BFGS: 41 16:00:24 -1117.434029 9.401287 BFGS: 42 16:00:24 -1119.266460 9.372457 BFGS: 43 16:00:24 -1121.063073 9.342579 BFGS: 44 16:00:24 -1122.825871 9.311801 BFGS: 45 16:00:24 -1124.556865 9.280260 BFGS: 46 16:00:25 -1126.258031 9.248081 BFGS: 47 16:00:25 -1127.931267 9.215374 BFGS: 48 16:00:25 -1129.578370 9.182234 BFGS: 49 16:00:25 -1131.201017 9.148747 BFGS: 50 16:00:25 -1132.800760 9.114984 BFGS: 51 16:00:25 -1134.379024 9.081008 BFGS: 52 16:00:25 -1135.937107 9.046871 BFGS: 53 16:00:26 -1137.476187 9.012620 BFGS: 54 16:00:26 -1138.997330 8.978290 BFGS: 55 16:00:26 -1140.501496 8.943914 BFGS: 56 16:00:26 -1141.989550 8.909518 BFGS: 57 16:00:26 -1143.462271 8.875124 BFGS: 58 16:00:26 -1144.920395 8.842984 BFGS: 59 16:00:27 -1146.363960 8.808579 BFGS: 60 16:00:27 -1147.794393 8.774271 BFGS: 61 16:00:27 -1149.212071 8.740044 BFGS: 62 16:00:27 -1150.617386 8.705893 BFGS: 63 16:00:27 -1152.010724 8.671819 BFGS: 64 16:00:27 -1153.392455 8.637824 BFGS: 65 16:00:27 -1154.762925 8.603911 BFGS: 66 16:00:28 -1156.122460 8.570083 BFGS: 67 16:00:28 -1157.471363 8.536343 BFGS: 68 16:00:28 -1158.809919 8.502696 BFGS: 69 16:00:28 -1160.138399 8.469144 BFGS: 70 16:00:28 -1161.457056 8.435691 BFGS: 71 16:00:28 -1162.766137 8.402340 BFGS: 72 16:00:28 -1164.065873 8.369093 BFGS: 73 16:00:29 -1165.356493 8.335955 BFGS: 74 16:00:29 -1166.638215 8.302929 BFGS: 75 16:00:29 -1167.911255 8.270019 BFGS: 76 16:00:29 -1169.175823 8.237229 BFGS: 77 16:00:29 -1170.432127 8.204563 BFGS: 78 16:00:29 -1171.680371 8.172025 BFGS: 79 16:00:29 -1172.920759 8.139621 BFGS: 80 16:00:29 -1174.153493 8.107353 BFGS: 81 16:00:30 -1175.378773 8.075228 BFGS: 82 16:00:30 -1176.596801 8.043250 BFGS: 83 16:00:30 -1177.807778 8.011424 BFGS: 84 16:00:30 -1179.011902 7.979755 BFGS: 85 16:00:30 -1180.209376 7.948249 BFGS: 86 16:00:30 -1181.400400 7.916909 BFGS: 87 16:00:30 -1182.585175 7.885741 BFGS: 88 16:00:31 -1183.763902 7.854750 BFGS: 89 16:00:31 -1184.936783 7.823941 BFGS: 90 16:00:31 -1186.104020 7.793319 BFGS: 91 16:00:31 -1187.265815 7.762887 BFGS: 92 16:00:31 -1188.422369 7.732650 BFGS: 93 16:00:31 -1189.573883 7.702613 BFGS: 94 16:00:31 -1190.720560 7.672779 BFGS: 95 16:00:32 -1191.862599 7.643153 BFGS: 96 16:00:32 -1193.000201 7.613736 BFGS: 97 16:00:32 -1194.133564 7.584534 BFGS: 98 16:00:32 -1195.262886 7.555547 BFGS: 99 16:00:33 -1196.388364 7.526779 BFGS: 100 16:00:33 -1197.510192 7.498232 BFGS: 101 16:00:33 -1198.628563 7.469908 BFGS: 102 16:00:33 -1199.743668 7.441808 BFGS: 103 16:00:34 -1200.855695 7.413934 BFGS: 104 16:00:34 -1201.964830 7.386285 BFGS: 105 16:00:34 -1203.071255 7.358862 BFGS: 106 16:00:35 -1204.175426 7.333945 BFGS: 107 16:00:35 -1205.277565 7.307034 BFGS: 108 16:00:35 -1206.377168 7.280266 BFGS: 109 16:00:35 -1207.474734 7.253718 BFGS: 110 16:00:35 -1208.570443 7.227392 BFGS: 111 16:00:35 -1209.664453 7.201284 BFGS: 112 16:00:35 -1210.756922 7.175393 BFGS: 113 16:00:36 -1211.848420 7.154287 BFGS: 114 16:00:36 -1212.938912 7.128712 BFGS: 115 16:00:37 -1214.028306 7.103368 BFGS: 116 16:00:37 -1215.116697 7.078236 BFGS: 117 16:00:38 -1216.204221 7.053311 BFGS: 118 16:00:38 -1217.291005 7.028587 BFGS: 119 16:00:38 -1218.377174 7.004058 BFGS: 120 16:00:39 -1219.462846 6.979717 BFGS: 121 16:00:39 -1220.548132 6.955559 BFGS: 122 16:00:40 -1221.633138 6.931576 BFGS: 123 16:00:40 -1222.717964 6.907762 BFGS: 124 16:00:40 -1223.802703 6.884109 BFGS: 125 16:00:41 -1224.887445 6.860612 BFGS: 126 16:00:41 -1225.972272 6.837263 BFGS: 127 16:00:42 -1227.057259 6.814054 BFGS: 128 16:00:42 -1228.142480 6.790978 BFGS: 129 16:00:43 -1229.227998 6.768028 BFGS: 130 16:00:43 -1230.313875 6.745195 BFGS: 131 16:00:44 -1231.400165 6.722474 BFGS: 132 16:00:44 -1232.488040 6.709066 BFGS: 133 16:00:44 -1233.566203 6.685765 BFGS: 134 16:00:45 -1234.603379 6.659081 BFGS: 135 16:00:45 -1236.007144 6.668010 BFGS: 136 16:00:46 -1237.195384 6.656485 BFGS: 137 16:00:46 -1238.377635 6.644363 BFGS: 138 16:00:46 -1239.559690 6.631995 BFGS: 139 16:00:47 -1240.739204 6.618995 BFGS: 140 16:00:47 -1241.910355 6.604521 BFGS: 141 16:00:47 -1243.062419 6.587087 BFGS: 142 16:00:48 -1244.176070 6.564095 BFGS: 143 16:00:49 -1245.216010 6.530909 BFGS: 144 16:00:49 -1246.142283 6.482244 BFGS: 145 16:00:49 -1247.463532 6.482598 BFGS: 146 16:00:50 -1248.723494 6.475775 BFGS: 147 16:00:50 -1249.979846 6.468733 BFGS: 148 16:00:51 -1251.237582 6.461874 BFGS: 149 16:00:52 -1252.495852 6.454980 BFGS: 150 16:00:52 -1253.754270 6.447992 BFGS: 151 16:00:53 -1255.012531 6.440870 BFGS: 152 16:00:53 -1256.270389 6.433584 BFGS: 153 16:00:53 -1257.527639 6.426110 BFGS: 154 16:00:54 -1258.784115 6.418429 BFGS: 155 16:00:54 -1260.039679 6.410525 BFGS: 156 16:00:55 -1261.294217 6.402387 BFGS: 157 16:00:55 -1262.547631 6.394003 BFGS: 158 16:00:56 -1263.799840 6.385367 BFGS: 159 16:00:57 -1265.050772 6.376471 BFGS: 160 16:00:57 -1266.300364 6.367310 BFGS: 161 16:00:58 -1267.548560 6.357879 BFGS: 162 16:00:59 -1268.795307 6.348173 BFGS: 163 16:00:59 -1270.040556 6.338190 BFGS: 164 16:01:00 -1271.284261 6.327926 BFGS: 165 16:01:00 -1272.526377 6.317379 BFGS: 166 16:01:00 -1273.766861 6.306544 BFGS: 167 16:01:01 -1275.005669 6.295421 BFGS: 168 16:01:01 -1276.243184 6.288675 BFGS: 169 16:01:02 -1277.477544 6.276732 BFGS: 170 16:01:02 -1278.711730 6.264721 BFGS: 171 16:01:03 -1279.944384 6.252458 BFGS: 172 16:01:03 -1281.175225 6.242232 BFGS: 173 16:01:03 -1282.403095 6.229233 BFGS: 174 16:01:04 -1283.628759 6.215886 BFGS: 175 16:01:04 -1284.852671 6.202262 BFGS: 176 16:01:04 -1286.074809 6.188364 BFGS: 177 16:01:05 -1287.295050 6.174182 BFGS: 178 16:01:05 -1288.513273 6.159703 BFGS: 179 16:01:05 -1289.729372 6.144920 BFGS: 180 16:01:06 -1290.943257 6.129825 BFGS: 181 16:01:06 -1292.154850 6.114412 BFGS: 182 16:01:06 -1293.364079 6.098675 BFGS: 183 16:01:07 -1294.570879 6.082612 BFGS: 184 16:01:07 -1295.775185 6.066218 BFGS: 185 16:01:07 -1296.976937 6.049490 BFGS: 186 16:01:08 -1298.176827 6.041828 BFGS: 187 16:01:08 -1299.364016 6.023114 BFGS: 188 16:01:09 -1300.552873 6.004632 BFGS: 189 16:01:09 -1301.741276 5.986105 BFGS: 190 16:01:10 -1302.928190 5.967404 BFGS: 191 16:01:10 -1304.113019 5.948459 BFGS: 192 16:01:11 -1305.295381 5.929224 BFGS: 193 16:01:11 -1306.475011 5.909671 BFGS: 194 16:01:12 -1307.651719 5.889781 BFGS: 195 16:01:12 -1308.826426 5.878981 BFGS: 196 16:01:12 -1309.998824 5.858426 BFGS: 197 16:01:13 -1311.168103 5.837529 BFGS: 198 16:01:13 -1312.333927 5.816249 BFGS: 199 16:01:14 -1313.497322 5.804036 BFGS: 200 16:01:14 -1314.661007 5.782401 BFGS: 201 16:01:15 -1315.819916 5.760229 BFGS: 202 16:01:15 -1316.974346 5.737563 BFGS: 203 16:01:15 -1318.124504 5.714436 BFGS: 204 16:01:16 -1319.270495 5.690868 BFGS: 205 16:01:16 -1320.412355 5.666871 BFGS: 206 16:01:17 -1321.550073 5.642450 BFGS: 207 16:01:17 -1322.683608 5.617607 BFGS: 208 16:01:18 -1323.814290 5.601835 BFGS: 209 16:01:19 -1324.935049 5.575388 BFGS: 210 16:01:19 -1326.054803 5.548980 BFGS: 211 16:01:20 -1327.171268 5.522302 BFGS: 212 16:01:20 -1328.283688 5.495256 BFGS: 213 16:01:20 -1329.391723 5.467805 BFGS: 214 16:01:21 -1330.495163 5.439929 BFGS: 215 16:01:21 -1331.593853 5.411614 BFGS: 216 16:01:21 -1332.687663 5.382851 BFGS: 217 16:01:22 -1333.776477 5.353632 BFGS: 218 16:01:22 -1334.860185 5.323952 BFGS: 219 16:01:23 -1335.938679 5.293803 BFGS: 220 16:01:23 -1337.012566 5.267952 BFGS: 221 16:01:23 -1338.078833 5.236552 BFGS: 222 16:01:23 -1339.140196 5.204753 BFGS: 223 16:01:23 -1340.196574 5.172554 BFGS: 224 16:01:24 -1341.247638 5.139919 BFGS: 225 16:01:24 -1342.293105 5.106820 BFGS: 226 16:01:24 -1343.332758 5.073236 BFGS: 227 16:01:24 -1344.366421 5.039152 BFGS: 228 16:01:24 -1345.393948 5.004558 BFGS: 229 16:01:24 -1346.415203 4.969446 BFGS: 230 16:01:24 -1347.430058 4.933807 BFGS: 231 16:01:25 -1348.438391 4.897636 BFGS: 232 16:01:25 -1349.440079 4.860926 BFGS: 233 16:01:25 -1350.435000 4.823671 BFGS: 234 16:01:25 -1351.423031 4.785864 BFGS: 235 16:01:25 -1352.404047 4.747500 BFGS: 236 16:01:26 -1353.377924 4.708573 BFGS: 237 16:01:26 -1354.344535 4.669076 BFGS: 238 16:01:26 -1355.303752 4.629004 BFGS: 239 16:01:26 -1356.255444 4.588349 BFGS: 240 16:01:26 -1357.199481 4.547105 BFGS: 241 16:01:27 -1358.135731 4.505266 BFGS: 242 16:01:27 -1359.064057 4.462826 BFGS: 243 16:01:27 -1359.984325 4.419778 BFGS: 244 16:01:27 -1360.896396 4.376115 BFGS: 245 16:01:27 -1361.800132 4.331830 BFGS: 246 16:01:27 -1362.695392 4.286917 BFGS: 247 16:01:27 -1363.582032 4.241369 BFGS: 248 16:01:28 -1364.459909 4.195178 BFGS: 249 16:01:28 -1365.328876 4.148339 BFGS: 250 16:01:28 -1366.188786 4.100843 BFGS: 251 16:01:28 -1367.039490 4.052683 BFGS: 252 16:01:29 -1367.880837 4.003853 BFGS: 253 16:01:29 -1368.712674 3.954345 BFGS: 254 16:01:29 -1369.534846 3.904151 BFGS: 255 16:01:29 -1370.347198 3.853265 BFGS: 256 16:01:30 -1371.149572 3.801677 BFGS: 257 16:01:30 -1371.941807 3.749382 BFGS: 258 16:01:30 -1372.723743 3.696371 BFGS: 259 16:01:30 -1373.495216 3.642637 BFGS: 260 16:01:30 -1374.256061 3.588171 BFGS: 261 16:01:30 -1375.006261 3.534580 BFGS: 262 16:01:31 -1375.744845 3.478507 BFGS: 263 16:01:31 -1376.472959 3.421793 BFGS: 264 16:01:31 -1377.190713 3.374029 BFGS: 265 16:01:31 -1377.897521 3.315776 BFGS: 266 16:01:31 -1378.592768 3.256761 BFGS: 267 16:01:32 -1379.276245 3.196968 BFGS: 268 16:01:32 -1379.947744 3.136383 BFGS: 269 16:01:32 -1380.607069 3.074994 BFGS: 270 16:01:32 -1381.254029 3.012793 BFGS: 271 16:01:32 -1381.888437 2.949770 BFGS: 272 16:01:33 -1382.510103 2.891992 BFGS: 273 16:01:33 -1383.118838 2.853555 BFGS: 274 16:01:33 -1383.714450 2.813716 BFGS: 275 16:01:33 -1384.296746 2.772459 BFGS: 276 16:01:33 -1384.865531 2.729767 BFGS: 277 16:01:34 -1385.420609 2.685623 BFGS: 278 16:01:34 -1385.961780 2.640010 BFGS: 279 16:01:34 -1386.488843 2.592910 BFGS: 280 16:01:34 -1387.001596 2.544305 BFGS: 281 16:01:34 -1387.499833 2.494176 BFGS: 282 16:01:35 -1387.983348 2.442505 BFGS: 283 16:01:35 -1388.451932 2.389272 BFGS: 284 16:01:35 -1388.905372 2.334457 BFGS: 285 16:01:35 -1389.343455 2.278041 BFGS: 286 16:01:35 -1389.765967 2.220002 BFGS: 287 16:01:35 -1390.172688 2.160318 BFGS: 288 16:01:36 -1390.563399 2.098968 BFGS: 289 16:01:36 -1390.937878 2.035928 BFGS: 290 16:01:36 -1391.295899 1.971173 BFGS: 291 16:01:36 -1391.637236 1.904679 BFGS: 292 16:01:36 -1391.961660 1.836419 BFGS: 293 16:01:36 -1392.268938 1.766366 BFGS: 294 16:01:36 -1392.558836 1.694489 BFGS: 295 16:01:37 -1392.831116 1.620756 BFGS: 296 16:01:37 -1393.085541 1.545134 BFGS: 297 16:01:37 -1393.321866 1.467585 BFGS: 298 16:01:37 -1393.539847 1.388067 BFGS: 299 16:01:37 -1393.740332 1.318283 BFGS: 300 16:01:37 -1393.921461 1.230228 BFGS: 301 16:01:38 -1394.083892 1.144628 BFGS: 302 16:01:38 -1394.227465 1.056829 BFGS: 303 16:01:38 -1394.351639 0.966775 BFGS: 304 16:01:38 -1394.456028 0.874330 BFGS: 305 16:01:38 -1394.540310 0.779325 BFGS: 306 16:01:38 -1394.604192 0.681517 BFGS: 307 16:01:39 -1394.647402 0.580488 BFGS: 308 16:01:39 -1394.670143 0.477377 BFGS: 309 16:01:39 -1394.674116 0.412518 BFGS: 310 16:01:39 -1394.674719 0.406926 BFGS: 311 16:01:40 -1394.703834 0.116024 BFGS: 312 16:01:40 -1394.712993 0.066887 BFGS: 313 16:01:40 -1394.715994 0.018481 BFGS: 314 16:01:40 -1394.716152 0.004034 BFGS: 315 16:01:41 -1394.716160 0.000633 BFGS: 316 16:01:41 -1394.716160 0.000217 BFGS: 317 16:01:41 -1394.716160 0.000035 BFGS: 318 16:01:41 -1394.716160 0.000002 BFGS: 319 16:01:42 -1394.716160 0.000000 BFGS: 320 16:01:42 -1394.716160 0.000000 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