element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 12:08:58 -109.814858 16.382634 BFGS: 1 12:08:59 -752.061001 11.282435 BFGS: 2 12:08:59 -772.144440 10.616331 BFGS: 3 12:09:01 -903.213724 18.935767 BFGS: 4 12:09:02 -1241.336351 18.560415 BFGS: 5 12:09:02 -933.847550 8.525061 BFGS: 6 12:09:03 -1069.857549 4.675240 BFGS: 7 12:09:04 -893.528872 7.301800 BFGS: 8 12:09:04 -971.485224 7.552275 BFGS: 9 12:09:05 -1259.541966 11.646574 BFGS: 10 12:09:06 -1143.101369 11.861743 BFGS: 11 12:09:07 -1151.896524 13.417023 BFGS: 12 12:09:08 -1158.393248 11.410834 BFGS: 13 12:09:10 -1249.690829 12.458846 BFGS: 14 12:09:11 -1266.865980 9.235922 BFGS: 15 12:09:12 -1085.544389 7.323681 BFGS: 16 12:09:13 -1094.226267 6.005777 BFGS: 17 12:09:15 -1103.969449 4.800845 BFGS: 18 12:09:16 -1286.048796 12.101301 BFGS: 19 12:09:17 -1148.951899 7.465264 BFGS: 20 12:09:18 -1154.651964 6.563376 BFGS: 21 12:09:20 -1163.866447 5.230321 BFGS: 22 12:09:21 -1010.765946 15.466031 BFGS: 23 12:09:22 -990.750805 12.008509 BFGS: 24 12:09:23 -1000.131284 7.114862 BFGS: 25 12:09:24 -1008.637647 5.990100 BFGS: 26 12:09:26 -1007.686679 5.506507 BFGS: 27 12:09:26 -1170.433930 8.764219 BFGS: 28 12:09:28 -1169.837149 6.463935 BFGS: 29 12:09:29 -1178.645701 9.098426 BFGS: 30 12:09:30 -1203.756330 12.144926 BFGS: 31 12:09:31 -1242.957380 14.079061 BFGS: 32 12:09:33 -1141.444351 16.713733 BFGS: 33 12:09:34 -1018.576389 18.578702 BFGS: 34 12:09:35 -1048.959588 18.667524 BFGS: 35 12:09:36 -1084.810353 18.692051 BFGS: 36 12:09:37 -1101.917136 17.675896 BFGS: 37 12:09:38 -1111.622441 16.674434 BFGS: 38 12:09:39 -1119.599502 15.569538 BFGS: 39 12:09:40 -1185.324459 14.419610 BFGS: 40 12:09:41 -1133.013717 13.011167 BFGS: 41 12:09:42 -1196.822527 11.908733 BFGS: 42 12:09:43 -1201.617158 10.912237 BFGS: 43 12:09:44 -1205.996547 10.040607 BFGS: 44 12:09:45 -1210.047251 9.298189 BFGS: 45 12:09:47 -1213.825287 8.717430 BFGS: 46 12:09:47 -1217.376320 8.281984 BFGS: 47 12:09:48 -1220.750764 7.995876 BFGS: 48 12:09:49 -1224.009281 7.882806 BFGS: 49 12:09:50 -1227.226207 7.987023 BFGS: 50 12:09:51 -1230.491139 8.373459 BFGS: 51 12:09:52 -1233.777392 9.015919 BFGS: 52 12:09:52 -1237.259603 9.939064 BFGS: 53 12:09:53 -1241.109325 11.197231 BFGS: 54 12:09:54 -1245.497379 12.857637 BFGS: 55 12:09:55 -1250.569165 15.260236 BFGS: 56 12:09:55 -1075.008135 20.883518 BFGS: 57 12:09:56 -1081.113463 24.221501 BFGS: 58 12:09:57 -1088.858652 28.023412 BFGS: 59 12:09:57 -1098.244049 31.944705 BFGS: 60 12:09:58 -1109.192548 35.467948 BFGS: 61 12:09:59 -1121.480043 37.900009 BFGS: 62 12:09:59 -1134.555073 38.481462 BFGS: 63 12:10:00 -1146.778507 36.539007 BFGS: 64 12:10:01 -1155.868553 33.027813 BFGS: 65 12:10:02 -1162.420066 29.798738 BFGS: 66 12:10:03 -1167.658052 27.159125 BFGS: 67 12:10:03 -1172.201385 24.941052 BFGS: 68 12:10:04 -1176.297407 22.985002 BFGS: 69 12:10:05 -1180.038620 21.190667 BFGS: 70 12:10:06 -1183.455096 19.504496 BFGS: 71 12:10:06 -1186.557703 17.909332 BFGS: 72 12:10:07 -1189.360711 16.416424 BFGS: 73 12:10:08 -1191.891138 15.054669 BFGS: 74 12:10:09 -1194.187357 13.855618 BFGS: 75 12:10:10 -1196.290745 12.838391 BFGS: 76 12:10:10 -1198.236907 12.001669 BFGS: 77 12:10:11 -1200.051961 11.326056 BFGS: 78 12:10:12 -1201.753923 10.782691 BFGS: 79 12:10:12 -1203.355927 10.341584 BFGS: 80 12:10:13 -1204.868755 9.976479 BFGS: 81 12:10:14 -1206.302115 9.666449 BFGS: 82 12:10:14 -1207.665015 9.395671 BFGS: 83 12:10:15 -1208.965721 9.152506 BFGS: 84 12:10:16 -1210.211641 8.928510 BFGS: 85 12:10:16 -1211.409238 8.717587 BFGS: 86 12:10:17 -1212.564035 8.515357 BFGS: 87 12:10:18 -1213.680672 8.318679 BFGS: 88 12:10:18 -1214.762994 8.125324 BFGS: 89 12:10:19 -1215.814169 7.933733 BFGS: 90 12:10:20 -1216.836788 7.742848 BFGS: 91 12:10:20 -1217.832967 7.551991 BFGS: 92 12:10:21 -1218.804439 7.360769 BFGS: 93 12:10:22 -1219.752625 7.169011 BFGS: 94 12:10:22 -1220.678703 6.976712 BFGS: 95 12:10:23 -1221.583660 6.783996 BFGS: 96 12:10:24 -1222.468336 6.591080 BFGS: 97 12:10:25 -1223.333460 6.398251 BFGS: 98 12:10:25 -1224.179683 6.205844 BFGS: 99 12:10:26 -1225.007599 6.014228 BFGS: 100 12:10:26 -1225.817765 5.823790 BFGS: 101 12:10:27 -1226.610718 5.634928 BFGS: 102 12:10:27 -1227.386991 5.448042 BFGS: 103 12:10:28 -1228.147118 5.263529 BFGS: 104 12:10:29 -1228.891647 5.081780 BFGS: 105 12:10:29 -1229.621146 4.903177 BFGS: 106 12:10:30 -1230.336208 4.728094 BFGS: 107 12:10:31 -1231.037455 4.556895 BFGS: 108 12:10:31 -1231.725537 4.389938 BFGS: 109 12:10:32 -1232.401135 4.227569 BFGS: 110 12:10:33 -1233.064955 4.070132 BFGS: 111 12:10:33 -1233.717728 3.917963 BFGS: 112 12:10:34 -1234.360198 3.771388 BFGS: 113 12:10:35 -1234.993119 3.630730 BFGS: 114 12:10:35 -1235.617241 3.496300 BFGS: 115 12:10:36 -1236.233302 3.368395 BFGS: 116 12:10:37 -1236.842019 3.247294 BFGS: 117 12:10:37 -1237.444072 3.133255 BFGS: 118 12:10:38 -1238.040103 3.026504 BFGS: 119 12:10:39 -1238.630701 2.930580 BFGS: 120 12:10:39 -1239.216406 2.884639 BFGS: 121 12:10:40 -1239.797700 2.840469 BFGS: 122 12:10:41 -1240.375009 2.798183 BFGS: 123 12:10:41 -1240.948709 2.757955 BFGS: 124 12:10:42 -1241.519127 2.720010 BFGS: 125 12:10:43 -1242.086548 2.684615 BFGS: 126 12:10:43 -1242.651225 2.652058 BFGS: 127 12:10:44 -1243.213378 2.622640 BFGS: 128 12:10:45 -1243.773207 2.596655 BFGS: 129 12:10:45 -1244.330891 2.574386 BFGS: 130 12:10:46 -1326.802259 7.175364 BFGS: 131 12:10:47 -1327.320182 7.025973 BFGS: 132 12:10:48 -1327.847814 6.872562 BFGS: 133 12:10:48 -1328.386274 6.716074 BFGS: 134 12:10:49 -1328.936593 6.557031 BFGS: 135 12:10:50 -1329.499284 6.395679 BFGS: 136 12:10:50 -1330.074911 6.232067 BFGS: 137 12:10:51 -1330.664226 6.066053 BFGS: 138 12:10:52 -1331.268390 5.897294 BFGS: 139 12:10:53 -1331.889164 5.725217 BFGS: 140 12:10:53 -1332.529132 5.548970 BFGS: 141 12:10:54 -1333.191971 5.367342 BFGS: 142 12:10:54 -1333.882816 5.178651 BFGS: 143 12:10:55 -1334.608781 4.980550 BFGS: 144 12:10:56 -1335.379797 4.769707 BFGS: 145 12:10:56 -1336.210057 4.541208 BFGS: 146 12:10:57 -1337.120743 4.287360 BFGS: 147 12:10:58 -1338.145842 3.994926 BFGS: 148 12:10:58 -1339.346785 3.637407 BFGS: 149 12:10:59 -1340.860451 3.144448 BFGS: 150 12:10:59 -1342.805764 2.330275 BFGS: 151 12:11:00 -1343.951815 2.236804 BFGS: 152 12:11:01 -1344.522325 2.273953 BFGS: 153 12:11:01 -1344.958054 2.255889 BFGS: 154 12:11:02 -1345.327483 2.209644 BFGS: 155 12:11:02 -1345.655880 2.146733 BFGS: 156 12:11:03 -1345.958270 2.073769 BFGS: 157 12:11:04 -1346.244790 2.086087 BFGS: 158 12:11:04 -1346.522326 2.121985 BFGS: 159 12:11:05 -1346.795457 2.152140 BFGS: 160 12:11:06 -1347.067147 2.175662 BFGS: 161 12:11:06 -1347.339263 2.192506 BFGS: 162 12:11:07 -1347.612931 2.203052 BFGS: 163 12:11:08 -1347.888792 2.207850 BFGS: 164 12:11:08 -1348.167156 2.207478 BFGS: 165 12:11:09 -1348.448123 2.202449 BFGS: 166 12:11:10 -1348.731642 2.193169 BFGS: 167 12:11:10 -1349.017566 2.179906 BFGS: 168 12:11:11 -1349.305676 2.162775 BFGS: 169 12:11:11 -1349.595706 2.141722 BFGS: 170 12:11:12 -1349.887356 2.116509 BFGS: 171 12:11:13 -1350.180301 2.086698 BFGS: 172 12:11:13 -1350.474200 2.051627 BFGS: 173 12:11:14 -1379.950086 3.249426 BFGS: 174 12:11:15 -1381.537721 2.858146 BFGS: 175 12:11:15 -1384.276981 3.527051 BFGS: 176 12:11:16 -1385.209351 4.141814 BFGS: 177 12:11:17 -1350.041375 4.903558 BFGS: 178 12:11:18 -1351.369663 7.034475 BFGS: 179 12:11:18 -1352.928532 5.301280 BFGS: 180 12:11:19 -1355.098468 4.889884 BFGS: 181 12:11:20 -1357.725672 4.298530 BFGS: 182 12:11:20 -1360.606202 4.349985 BFGS: 183 12:11:21 -1363.597617 4.829133 BFGS: 184 12:11:22 -1366.352451 5.257205 BFGS: 185 12:11:23 -1368.845307 5.601196 BFGS: 186 12:11:23 -1371.061900 5.821524 BFGS: 187 12:11:24 -1372.992961 5.845635 BFGS: 188 12:11:25 -1374.671252 5.511260 BFGS: 189 12:11:26 -1376.342518 4.447137 BFGS: 190 12:11:26 -1378.308274 4.565648 BFGS: 191 12:11:27 -1379.642640 3.953979 BFGS: 192 12:11:28 -1380.264607 3.862074 BFGS: 193 12:11:29 -1381.403483 4.274210 BFGS: 194 12:11:30 -1382.288553 4.423830 BFGS: 195 12:11:31 -1383.075512 4.477685 BFGS: 196 12:11:31 -1383.779658 4.465989 BFGS: 197 12:11:32 -1384.436867 4.450579 BFGS: 198 12:11:33 -1385.058045 4.428201 BFGS: 199 12:11:34 -1385.660349 4.412960 BFGS: 200 12:11:35 -1386.249777 4.396725 BFGS: 201 12:11:36 -1386.834370 4.383291 BFGS: 202 12:11:37 -1387.415733 4.365355 BFGS: 203 12:11:37 -1387.997550 4.345031 BFGS: 204 12:11:38 -1388.579083 4.315625 BFGS: 205 12:11:39 -1389.162508 4.279702 BFGS: 206 12:11:40 -1389.745745 4.229876 BFGS: 207 12:11:41 -1390.331110 4.170803 BFGS: 208 12:11:42 -1390.915018 4.092273 BFGS: 209 12:11:43 -1391.501645 4.004498 BFGS: 210 12:11:43 -1392.084150 3.948794 BFGS: 211 12:11:44 -1392.672299 4.037963 BFGS: 212 12:11:45 -1393.250101 4.117331 BFGS: 213 12:11:46 -1393.843549 4.192329 BFGS: 214 12:11:47 -1394.409627 4.255613 BFGS: 215 12:11:47 -1395.015698 4.313304 BFGS: 216 12:11:48 -1395.566773 4.359187 BFGS: 217 12:11:49 -1396.170856 4.392732 BFGS: 218 12:11:50 -1396.731739 4.412419 BFGS: 219 12:11:51 -1397.325645 4.410043 BFGS: 220 12:11:52 -1397.904081 4.384443 BFGS: 221 12:11:53 -1398.499502 4.326368 BFGS: 222 12:11:53 -1399.090510 4.232074 BFGS: 223 12:11:54 -1399.688730 4.092182 BFGS: 224 12:11:55 -1400.281924 3.900674 BFGS: 225 12:11:56 -1400.870778 3.648238 BFGS: 226 12:11:57 -1401.443934 3.328194 BFGS: 227 12:11:58 -1401.994402 2.932894 BFGS: 228 12:11:59 -1402.508649 2.458619 BFGS: 229 12:12:00 -1402.974861 1.906419 BFGS: 230 12:12:01 -1403.379192 1.769451 BFGS: 231 12:12:01 -1403.711868 1.713057 BFGS: 232 12:12:02 -1403.970578 1.590034 BFGS: 233 12:12:03 -1404.170724 1.647062 BFGS: 234 12:12:04 -1404.337235 2.051105 BFGS: 235 12:12:05 -1404.652926 2.560709 BFGS: 236 12:12:06 -1404.861834 2.235759 BFGS: 237 12:12:07 -1405.032205 1.795406 BFGS: 238 12:12:08 -1405.179367 1.449513 BFGS: 239 12:12:09 -1405.339114 1.326365 BFGS: 240 12:12:10 -1405.496242 1.204129 BFGS: 241 12:12:11 -1405.627131 1.174536 BFGS: 242 12:12:12 -1405.721696 1.148015 BFGS: 243 12:12:13 -1405.763909 1.171270 BFGS: 244 12:12:14 -1405.836996 1.211598 BFGS: 245 12:12:15 -1405.886554 1.251602 BFGS: 246 12:12:16 -1405.937555 1.218819 BFGS: 247 12:12:17 -1405.986529 1.086828 BFGS: 248 12:12:17 -1406.046880 1.040010 BFGS: 249 12:12:18 -1406.119277 1.032246 BFGS: 250 12:12:19 -1406.206829 1.139226 BFGS: 251 12:12:20 -1406.290727 1.511275 BFGS: 252 12:12:21 -1406.373205 1.669203 BFGS: 253 12:12:22 -1406.446605 1.628869 BFGS: 254 12:12:22 -1406.508862 1.457943 BFGS: 255 12:12:23 -1406.559808 1.259587 BFGS: 256 12:12:24 -1406.596097 1.154390 BFGS: 257 12:12:25 -1406.622259 1.138713 BFGS: 258 12:12:26 -1406.638272 1.185791 BFGS: 259 12:12:27 -1406.657003 1.286067 BFGS: 260 12:12:27 -1406.681581 1.398303 BFGS: 261 12:12:28 -1406.705534 1.454865 BFGS: 262 12:12:29 -1406.730426 1.473671 BFGS: 263 12:12:30 -1406.756028 1.468780 BFGS: 264 12:12:30 -1406.781976 1.448396 BFGS: 265 12:12:31 -1406.807961 1.417623 BFGS: 266 12:12:32 -1406.833731 1.379546 BFGS: 267 12:12:33 -1406.859067 1.336146 BFGS: 268 12:12:33 -1406.883775 1.288735 BFGS: 269 12:12:34 -1406.907675 1.238245 BFGS: 270 12:12:35 -1406.930604 1.185380 BFGS: 271 12:12:36 -1406.952415 1.130716 BFGS: 272 12:12:37 -1406.972974 1.074754 BFGS: 273 12:12:37 -1407.012299 1.016115 BFGS: 274 12:12:38 -1407.031937 0.983585 BFGS: 275 12:12:39 -1407.049248 0.966528 BFGS: 276 12:12:40 -1407.064330 0.949853 BFGS: 277 12:12:41 -1407.077427 0.933535 BFGS: 278 12:12:42 -1407.088691 0.917602 BFGS: 279 12:12:42 -1407.098292 0.902105 BFGS: 280 12:12:43 -1407.106418 0.887119 BFGS: 281 12:12:44 -1407.113276 0.872739 BFGS: 282 12:12:45 -1407.119084 0.859067 BFGS: 283 12:12:46 -1407.124055 0.846215 BFGS: 284 12:12:46 -1407.128386 0.834303 BFGS: 285 12:12:47 -1407.132296 0.823535 BFGS: 286 12:12:48 -1407.136095 0.814426 BFGS: 287 12:12:49 -1407.139648 0.810600 BFGS: 288 12:12:49 -1407.142960 0.820376 BFGS: 289 12:12:50 -1407.145457 0.836765 BFGS: 290 12:12:51 -1407.146689 0.835984 BFGS: 291 12:12:51 -1407.147265 0.842854 BFGS: 292 12:12:52 -1407.147568 0.847081 BFGS: 293 12:12:53 -1407.147847 0.850161 BFGS: 294 12:12:54 -1407.148232 0.852570 BFGS: 295 12:12:55 -1407.148634 0.852885 BFGS: 296 12:12:55 -1407.148870 0.851088 BFGS: 297 12:12:56 -1407.148964 0.849471 BFGS: 298 12:12:57 -1407.149011 0.848546 BFGS: 299 12:12:58 -1407.149037 0.848166 BFGS: 300 12:12:58 -1407.149053 0.848226 BFGS: 301 12:12:59 -1407.149065 0.848545 BFGS: 302 12:13:00 -1407.149072 0.848838 BFGS: 303 12:13:01 -1407.149076 0.849010 BFGS: 304 12:13:02 -1407.149078 0.849005 BFGS: 305 12:13:02 -1407.149079 0.848897 BFGS: 306 12:13:03 -1407.149080 0.848787 BFGS: 307 12:13:04 -1407.149080 0.848605 BFGS: 308 12:13:05 -1407.149080 0.848581 BFGS: 309 12:13:06 -1407.149080 0.848550 BFGS: 310 12:13:06 -1407.149080 0.848546 BFGS: 311 12:13:07 -1407.149080 0.848520 BFGS: 312 12:13:08 -1407.149080 0.848480 BFGS: 313 12:13:09 -1407.149080 0.848400 BFGS: 314 12:13:10 -1407.149081 0.848287 BFGS: 315 12:13:11 -1407.149082 0.848096 BFGS: 316 12:13:11 -1407.149086 0.847794 BFGS: 317 12:13:12 -1407.149095 0.847299 BFGS: 318 12:13:13 -1407.149119 0.846503 BFGS: 319 12:13:13 -1407.149183 0.845213 BFGS: 320 12:13:14 -1407.149350 0.843131 BFGS: 321 12:13:15 -1407.149788 0.839769 BFGS: 322 12:13:16 -1407.150932 0.844299 BFGS: 323 12:13:16 -1407.153920 0.873894 BFGS: 324 12:13:17 -1407.159831 0.905549 BFGS: 325 12:13:18 -1407.169180 0.932514 BFGS: 326 12:13:19 -1407.182609 0.954503 BFGS: 327 12:13:19 -1407.200364 0.971552 BFGS: 328 12:13:20 -1407.222482 0.983817 BFGS: 329 12:13:21 -1407.248899 0.991507 BFGS: 330 12:13:21 -1407.279503 0.994839 BFGS: 331 12:13:22 -1407.314161 0.994034 BFGS: 332 12:13:23 -1407.352727 0.989315 BFGS: 333 12:13:24 -1407.395042 0.980911 BFGS: 334 12:13:25 -1407.440936 0.970310 BFGS: 335 12:13:26 -1407.490223 0.963473 BFGS: 336 12:13:27 -1407.542692 0.952486 BFGS: 337 12:13:27 -1407.598111 0.937449 BFGS: 338 12:13:28 -1407.656217 0.918476 BFGS: 339 12:13:29 -1407.716715 0.895706 BFGS: 340 12:13:30 -1407.779282 0.869303 BFGS: 341 12:13:31 -1407.843557 0.839466 BFGS: 342 12:13:31 -1407.909153 0.806431 BFGS: 343 12:13:32 -1407.975652 0.770478 BFGS: 344 12:13:33 -1408.042616 0.760496 BFGS: 345 12:13:33 -1408.109589 0.762927 BFGS: 346 12:13:34 -1408.176113 0.765508 BFGS: 347 12:13:35 -1408.241731 0.768162 BFGS: 348 12:13:36 -1408.306008 0.770811 BFGS: 349 12:13:37 -1408.368540 0.773379 BFGS: 350 12:13:38 -1408.428967 0.775797 BFGS: 351 12:13:38 -1408.486983 0.778006 BFGS: 352 12:13:39 -1408.542348 0.779958 BFGS: 353 12:13:40 -1408.594887 0.781619 BFGS: 354 12:13:41 -1408.644493 0.782968 BFGS: 355 12:13:42 -1408.691123 0.783996 BFGS: 356 12:13:42 -1364.802398 3.539564 BFGS: 357 12:13:43 -1364.844847 3.569116 BFGS: 358 12:13:44 -1364.889754 3.602012 BFGS: 359 12:13:45 -1364.935765 3.635913 BFGS: 360 12:13:46 -1364.982227 3.670198 BFGS: 361 12:13:47 -1365.028648 3.704499 BFGS: 362 12:13:47 -1365.074714 3.738621 BFGS: 363 12:13:48 -1365.120198 3.772442 BFGS: 364 12:13:49 -1365.164936 3.805881 BFGS: 365 12:13:50 -1365.208811 3.838884 BFGS: 366 12:13:50 -1365.251737 3.871415 BFGS: 367 12:13:51 -1365.293657 3.903446 BFGS: 368 12:13:52 -1365.334532 3.934959 BFGS: 369 12:13:53 -1365.374340 3.965942 BFGS: 370 12:13:54 -1365.413072 3.996387 BFGS: 371 12:13:55 -1365.450726 4.026288 BFGS: 372 12:13:55 -1365.487310 4.055643 BFGS: 373 12:13:56 -1365.522834 4.084451 BFGS: 374 12:13:57 -1365.557315 4.112714 BFGS: 375 12:13:58 -1365.590771 4.140433 BFGS: 376 12:13:58 -1365.623222 4.167612 BFGS: 377 12:13:59 -1365.654689 4.194255 BFGS: 378 12:14:00 -1365.685195 4.220364 BFGS: 379 12:14:00 -1365.714761 4.245945 BFGS: 380 12:14:01 -1365.743409 4.271001 BFGS: 381 12:14:02 -1365.771161 4.295537 BFGS: 382 12:14:02 -1365.798039 4.319558 BFGS: 383 12:14:03 -1365.824063 4.343067 BFGS: 384 12:14:04 -1365.849253 4.366068 BFGS: 385 12:14:05 -1365.873629 4.388565 BFGS: 386 12:14:05 -1365.897211 4.410560 BFGS: 387 12:14:06 -1365.920016 4.432057 BFGS: 388 12:14:07 -1365.942061 4.453059 BFGS: 389 12:14:07 -1365.963366 4.473566 BFGS: 390 12:14:08 -1365.983945 4.493580 BFGS: 391 12:14:09 -1366.003815 4.513103 BFGS: 392 12:14:09 -1366.022993 4.532136 BFGS: 393 12:14:10 -1366.041493 4.550678 BFGS: 394 12:14:11 -1366.059330 4.568729 BFGS: 395 12:14:12 -1366.076521 4.586290 BFGS: 396 12:14:12 -1366.093078 4.603359 BFGS: 397 12:14:13 -1366.109017 4.619934 BFGS: 398 12:14:14 -1366.124351 4.636015 BFGS: 399 12:14:14 -1366.139095 4.651600 BFGS: 400 12:14:15 -1366.153264 4.666687 BFGS: 401 12:14:16 -1366.166869 4.681274 BFGS: 402 12:14:17 -1366.179927 4.695358 BFGS: 403 12:14:17 -1366.192449 4.708938 BFGS: 404 12:14:18 -1366.204451 4.722010 BFGS: 405 12:14:19 -1366.215945 4.734574 BFGS: 406 12:14:20 -1366.226946 4.746626 BFGS: 407 12:14:21 -1366.237466 4.758165 BFGS: 408 12:14:21 -1366.247520 4.769189 BFGS: 409 12:14:22 -1366.257121 4.779698 BFGS: 410 12:14:23 -1366.266282 4.789692 BFGS: 411 12:14:23 -1366.275015 4.799170 BFGS: 412 12:14:24 -1366.283335 4.808133 BFGS: 413 12:14:25 -1366.291250 4.816587 BFGS: 414 12:14:26 -1366.298781 4.824527 BFGS: 415 12:14:26 -1366.305921 4.831975 BFGS: 416 12:14:27 -1366.312712 4.838904 BFGS: 417 12:14:28 -1366.319107 4.845387 BFGS: 418 12:14:28 -1366.325214 4.851308 BFGS: 419 12:14:29 -1366.330858 4.856928 BFGS: 420 12:14:30 -1366.336354 4.861779 BFGS: 421 12:14:31 -1366.341154 4.866767 BFGS: 422 12:14:31 -1366.346004 4.870558 BFGS: 423 12:14:32 -1366.350074 4.874793 BFGS: 424 12:14:32 -1366.354046 4.878125 BFGS: 425 12:14:33 -1366.357519 4.881430 BFGS: 426 12:14:34 -1366.360687 4.884209 BFGS: 427 12:14:34 -1367.824254 4.882979 BFGS: 428 12:14:35 -1367.829164 4.890291 BFGS: 429 12:14:35 -1264.054172 10.220609 BFGS: 430 12:14:36 -1264.097437 10.251926 BFGS: 431 12:14:37 -1264.272983 10.123336 BFGS: 432 12:14:37 -1264.533195 9.916152 BFGS: 433 12:14:38 -1262.785159 9.820430 BFGS: 434 12:14:38 -1262.845778 9.652068 BFGS: 435 12:14:39 -1262.903745 9.547260 BFGS: 436 12:14:40 -1262.954248 9.463836 BFGS: 437 12:14:41 -1366.081265 5.271802 BFGS: 438 12:14:41 -1366.127215 5.251720 BFGS: 439 12:14:42 -1366.165080 5.222420 BFGS: 440 12:14:42 -1366.215332 5.169154 BFGS: 441 12:14:43 -1366.298398 5.045631 BFGS: 442 12:14:44 -1366.350943 4.961229 BFGS: 443 12:14:44 -1366.371177 4.938367 BFGS: 444 12:14:45 -1366.383540 4.927742 BFGS: 445 12:14:45 -1366.390992 4.920844 BFGS: 446 12:14:46 -1264.098403 10.285312 BFGS: 447 12:14:47 -1264.104248 10.270336 BFGS: 448 12:14:47 -1264.152971 10.204358 BFGS: 449 12:14:48 -1264.247791 10.106204 BFGS: 450 12:14:49 -1264.399207 9.973481 BFGS: 451 12:14:49 -1264.624769 9.799644 BFGS: 452 12:14:50 -1263.214465 9.674248 BFGS: 453 12:14:51 -1263.761529 8.571599 BFGS: 454 12:14:51 -1364.609217 5.902776 BFGS: 455 12:14:52 -1365.594702 5.439357 BFGS: 456 12:14:52 -1263.689747 9.426625 BFGS: 457 12:14:53 -1264.027761 8.992990 BFGS: 458 12:14:54 -1365.515428 5.522837 BFGS: 459 12:14:54 -1365.730180 5.388316 BFGS: 460 12:14:55 -1263.777295 9.523037 BFGS: 461 12:14:56 -1264.049087 9.192933 BFGS: 462 12:14:56 -1365.224110 5.716786 BFGS: 463 12:14:57 -1365.640487 5.472421 BFGS: 464 12:14:58 -1263.024752 10.288452 BFGS: 465 12:14:58 -1263.955606 9.384738 BFGS: 466 12:14:59 -1365.005378 5.845829 BFGS: 467 12:15:00 -1365.628118 5.499268 BFGS: 468 12:15:00 -1263.211744 10.142197 BFGS: 469 12:15:01 -1264.030338 9.374731 BFGS: 470 12:15:02 -1365.088068 5.824139 BFGS: 471 12:15:02 -1365.628417 5.515917 BFGS: 472 12:15:03 -1263.315997 10.070132 BFGS: 473 12:15:04 -1264.081687 9.377823 BFGS: 474 12:15:04 -1365.201453 5.780005 BFGS: 475 12:15:05 -1264.459163 9.005898 BFGS: 476 12:15:06 -1365.473284 5.633925 BFGS: 477 12:15:06 -1264.545068 8.970684 BFGS: 478 12:15:07 -1264.602563 8.941301 BFGS: 479 12:15:08 -1264.850411 8.821470 BFGS: 480 12:15:08 -1265.073219 8.707793 BFGS: 481 12:15:09 -1265.276703 8.598673 BFGS: 482 12:15:09 -1265.462262 8.493594 BFGS: 483 12:15:10 -1265.631567 8.392246 BFGS: 484 12:15:11 -1265.786143 8.294394 BFGS: 485 12:15:11 -1265.927352 8.199836 BFGS: 486 12:15:12 -1266.056371 8.108394 BFGS: 487 12:15:13 -1266.174212 8.019921 BFGS: 488 12:15:13 -1266.281742 7.934301 BFGS: 489 12:15:14 -1266.379716 7.851453 BFGS: 490 12:15:15 -1266.468811 7.771326 BFGS: 491 12:15:15 -1279.549767 7.693751 BFGS: 492 12:15:16 -1279.644954 7.608063 BFGS: 493 12:15:17 -1279.740822 7.527805 BFGS: 494 12:15:17 -1279.835751 7.444391 BFGS: 495 12:15:18 -1279.929878 7.354421 BFGS: 496 12:15:19 -1280.023605 7.255579 BFGS: 497 12:15:20 -1280.116771 7.145720 BFGS: 498 12:15:20 -1280.208578 7.031676 BFGS: 499 12:15:21 -1280.297579 7.105657 BFGS: 500 12:15:22 -1280.381733 7.190396 BFGS: 501 12:15:22 -1280.458619 7.291143 BFGS: 502 12:15:23 -1280.526377 7.417680 BFGS: 503 12:15:23 -1280.574145 7.531909 BFGS: 504 12:15:24 -1280.621813 7.650524 BFGS: 505 12:15:25 -1280.670196 7.744499 BFGS: 506 12:15:25 -1280.706823 7.781161 BFGS: 507 12:15:26 -1280.726422 7.771402 BFGS: 508 12:15:27 -1280.735605 7.758442 BFGS: 509 12:15:28 -1280.742089 7.750022 BFGS: 510 12:15:28 -1280.747387 7.745792 BFGS: 511 12:15:29 -1280.751969 7.745052 BFGS: 512 12:15:30 -1280.756043 7.747149 BFGS: 513 12:15:30 -1280.759727 7.751523 BFGS: 514 12:15:31 -1322.676790 6.523649 BFGS: 515 12:15:31 -1322.680328 6.537586 BFGS: 516 12:15:32 -1322.687649 6.543268 BFGS: 517 12:15:33 -1322.699323 6.539684 BFGS: 518 12:15:34 -1322.716089 6.527963 BFGS: 519 12:15:34 -1322.738801 6.508778 BFGS: 520 12:15:35 -1322.768542 6.482785 BFGS: 521 12:15:36 -1322.806684 6.450531 BFGS: 522 12:15:37 -1322.854993 6.412445 BFGS: 523 12:15:37 -1322.915749 6.368721 BFGS: 524 12:15:38 -1322.991885 6.319065 BFGS: 525 12:15:38 -1323.087133 6.262164 BFGS: 526 12:15:39 -1323.205941 6.194486 BFGS: 527 12:15:40 -1323.351974 6.107218 BFGS: 528 12:15:40 -1323.520118 5.977717 BFGS: 529 12:15:41 -1323.669605 5.738980 BFGS: 530 12:15:42 -1323.715342 5.425963 BFGS: 531 12:15:43 -1323.730467 5.266980 BFGS: 532 12:15:44 -1323.738892 5.154458 BFGS: 533 12:15:44 -1323.744482 5.070384 BFGS: 534 12:15:45 -1323.748890 4.999769 BFGS: 535 12:15:46 -1323.752556 4.936894 BFGS: 536 12:15:47 -1323.755606 4.879929 BFGS: 537 12:15:47 -1323.758078 4.828003 BFGS: 538 12:15:48 -1280.038708 7.255918 BFGS: 539 12:15:49 -1280.040626 7.249373 BFGS: 540 12:15:50 -1280.043953 7.238057 BFGS: 541 12:15:50 -1280.049702 7.223407 BFGS: 542 12:15:51 -1280.058051 7.207027 BFGS: 543 12:15:52 -1280.069783 7.189465 BFGS: 544 12:15:52 -1280.085637 7.171281 BFGS: 545 12:15:53 -1280.106300 7.152885 BFGS: 546 12:15:54 -1280.132424 7.134566 Minimization stalled after 546 steps. Maximum force component: 5.132596248970985 eV/Angstrom Maximum stress component: 0.16230103473343885 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[1.43285163e-01 8.56714837e-01 1.55582312e-01] [1.43285163e-01 2.86570326e-01 1.55582312e-01] [7.13429674e-01 8.56714837e-01 1.55582312e-01] [8.56714837e-01 1.43285163e-01 8.44417688e-01] [2.86570326e-01 1.43285163e-01 8.44417688e-01] [8.56714837e-01 7.13429674e-01 8.44417688e-01] [8.09951830e-01 1.90048170e-01 4.88915645e-01] [8.09951830e-01 6.19903659e-01 4.88915645e-01] [3.80096341e-01 1.90048170e-01 4.88915645e-01] [5.23381504e-01 4.76618496e-01 1.77751022e-01] [9.53236993e-01 4.76618496e-01 1.77751022e-01] [5.23381504e-01 4.67630075e-02 1.77751022e-01] [4.76618496e-01 5.23381504e-01 8.22248978e-01] [4.76618496e-01 9.53236993e-01 8.22248978e-01] [4.67630075e-02 5.23381504e-01 8.22248978e-01] [1.90048170e-01 8.09951830e-01 5.11084355e-01] [6.19903659e-01 8.09951830e-01 5.11084355e-01] [1.90048170e-01 3.80096341e-01 5.11084355e-01] [1.98101704e-01 8.01898296e-01 7.56893312e-02] [1.98101704e-01 3.96203409e-01 7.56893312e-02] [6.03796591e-01 8.01898296e-01 7.56893312e-02] [8.01898296e-01 1.98101704e-01 9.24310669e-01] [3.96203409e-01 1.98101704e-01 9.24310669e-01] [8.01898296e-01 6.03796591e-01 9.24310669e-01] [8.64768371e-01 1.35231629e-01 4.09022664e-01] [8.64768371e-01 7.29536742e-01 4.09022664e-01] [2.70463258e-01 1.35231629e-01 4.09022664e-01] [4.68564962e-01 5.31435038e-01 2.57644002e-01] [6.28700753e-02 5.31435038e-01 2.57644002e-01] [4.68564962e-01 9.37129925e-01 2.57644002e-01] [5.31435038e-01 4.68564962e-01 7.42355998e-01] [5.31435038e-01 6.28700753e-02 7.42355998e-01] [9.37129925e-01 4.68564962e-01 7.42355998e-01] [1.35231629e-01 8.64768371e-01 5.90977336e-01] [7.29536742e-01 8.64768371e-01 5.90977336e-01] [1.35231629e-01 2.70463258e-01 5.90977336e-01] [6.66562750e-01 1.15300196e-01 1.50684940e-01] [8.84699804e-01 5.51262554e-01 1.50684940e-01] [4.48737446e-01 3.33437250e-01 1.50684940e-01] [1.15300196e-01 6.66562750e-01 8.49315060e-01] [5.51262554e-01 8.84699804e-01 8.49315060e-01] [3.33437250e-01 4.48737446e-01 8.49315060e-01] [3.33229417e-01 4.48633529e-01 4.84018273e-01] [5.51366471e-01 8.84595887e-01 4.84018273e-01] [1.15404113e-01 6.66770583e-01 4.84018273e-01] [7.81966863e-01 9.99896083e-01 1.82648394e-01] [2.17929220e-01 2.18033137e-01 1.82648394e-01] [1.03916785e-04 7.82070780e-01 1.82648394e-01] [9.99896083e-01 7.81966863e-01 8.17351606e-01] [2.18033137e-01 2.17929220e-01 8.17351606e-01] [7.82070780e-01 1.03916785e-04 8.17351606e-01] [4.48633529e-01 3.33229417e-01 5.15981727e-01] [8.84595887e-01 5.51366471e-01 5.15981727e-01] [6.66770583e-01 1.15404113e-01 5.15981727e-01] [3.33437250e-01 8.84699804e-01 8.49315060e-01] [1.15300196e-01 4.48737446e-01 8.49315060e-01] [5.51262554e-01 6.66562750e-01 8.49315060e-01] [8.84699804e-01 3.33437250e-01 1.50684940e-01] [4.48737446e-01 1.15300196e-01 1.50684940e-01] [6.66562750e-01 5.51262554e-01 1.50684940e-01] [1.03916785e-04 2.18033137e-01 1.82648394e-01] [7.81966863e-01 7.82070780e-01 1.82648394e-01] [2.17929220e-01 9.99896083e-01 1.82648394e-01] [5.51366471e-01 6.66770583e-01 4.84018273e-01] [1.15404113e-01 4.48633529e-01 4.84018273e-01] [3.33229417e-01 8.84595887e-01 4.84018273e-01] [6.66770583e-01 5.51366471e-01 5.15981727e-01] [4.48633529e-01 1.15404113e-01 5.15981727e-01] [8.84595887e-01 3.33229417e-01 5.15981727e-01] [2.18033137e-01 1.03916785e-04 8.17351606e-01] [7.82070780e-01 7.81966863e-01 8.17351606e-01] [9.99896083e-01 2.17929220e-01 8.17351606e-01] [6.27046596e-01 1.06540858e-01 1.00723133e-01] [8.93459142e-01 5.20505737e-01 1.00723133e-01] [4.79494263e-01 3.72953404e-01 1.00723133e-01] [1.06540858e-01 6.27046596e-01 8.99276867e-01] [5.20505737e-01 8.93459142e-01 8.99276867e-01] [3.72953404e-01 4.79494263e-01 8.99276867e-01] [2.93713262e-01 4.39874191e-01 4.34056467e-01] [5.60125809e-01 8.53839071e-01 4.34056467e-01] [1.46160929e-01 7.06286738e-01 4.34056467e-01] [7.73207525e-01 9.60379929e-01 2.32610200e-01] [1.87172404e-01 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8.13874524e-01 9.91932865e-01] [4.78268200e-01 6.64393676e-01 9.91932865e-01] [1.88398466e-01 5.19458809e-01 3.41400468e-01] [4.80541191e-01 6.68939657e-01 3.41400468e-01] [3.31060343e-01 8.11601534e-01 3.41400468e-01] [8.52792142e-01 8.55065133e-01 3.25266199e-01] [2.27299074e-03 1.47207858e-01 3.25266199e-01] [1.44934867e-01 9.97727009e-01 3.25266199e-01] [8.55065133e-01 8.52792142e-01 6.74733801e-01] [1.47207858e-01 2.27299074e-03 6.74733801e-01] [9.97727009e-01 1.44934867e-01 6.74733801e-01] [5.19458809e-01 1.88398466e-01 6.58599532e-01] [6.68939657e-01 4.80541191e-01 6.58599532e-01] [8.11601534e-01 3.31060343e-01 6.58599532e-01]] cellpar = Cell([[9.365816163126766, -2.027772709117354e-18, 3.6063549392930626e-35], [-4.682908081563383, 8.111034724442687, 7.201448391581245e-35], [1.1619093159384241e-34, 2.8473656207057628e-34, 25.579023774410036]]) forces = [[ 1.06351386e+00 -6.14020013e-01 7.23932512e-01] [-3.03266578e-16 1.22804003e+00 7.23932512e-01] [-1.06351386e+00 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1.86902671e+00] [ 3.39556870e-16 -3.38825561e+00 1.86902671e+00] [ 2.93431543e+00 -1.69412781e+00 -1.86902671e+00] [-7.96032509e-17 3.38825561e+00 -1.86902671e+00] [-2.93431543e+00 -1.69412781e+00 -1.86902671e+00] [-2.93431543e+00 1.69412781e+00 1.86902671e+00] [ 2.93431543e+00 1.69412781e+00 1.86902671e+00] [-3.64485959e-16 -3.38825561e+00 1.86902671e+00] [ 2.93431543e+00 -1.69412781e+00 -1.86902671e+00] [ 6.66233264e-17 3.38825561e+00 -1.86902671e+00] [-2.93431543e+00 -1.69412781e+00 -1.86902671e+00] [-2.93431543e+00 1.69412781e+00 1.86902671e+00] [ 2.93431543e+00 1.69412781e+00 1.86902671e+00] [-2.88667931e-16 -3.38825561e+00 1.86902671e+00] [ 4.11136305e+00 2.86489381e+00 5.13259625e+00] [-4.53675235e+00 2.12809794e+00 5.13259625e+00] [ 4.25389295e-01 -4.99299176e+00 5.13259625e+00] [ 4.25389295e-01 4.99299176e+00 -5.13259625e+00] [ 4.11136305e+00 -2.86489381e+00 -5.13259625e+00] [-4.53675235e+00 -2.12809794e+00 -5.13259625e+00] [ 4.11136305e+00 2.86489381e+00 5.13259625e+00] 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1.44516561e+00 -4.41395324e+00 4.60466126e+00] [ 1.44516561e+00 4.41395324e+00 -4.60466126e+00] [ 3.10001284e+00 -3.45852675e+00 -4.60466126e+00] [-4.54517845e+00 -9.55426491e-01 -4.60466126e+00] [ 4.04284829e+00 -1.89504816e+00 8.87901996e-01] [-3.80264301e-01 4.44873340e+00 8.87901996e-01] [-3.66258399e+00 -2.55368525e+00 8.87901996e-01] [-3.66258399e+00 2.55368525e+00 -8.87901996e-01] [ 4.04284829e+00 1.89504816e+00 -8.87901996e-01] [-3.80264301e-01 -4.44873340e+00 -8.87901996e-01] [ 4.04284829e+00 -1.89504816e+00 8.87901996e-01] [-3.80264301e-01 4.44873340e+00 8.87901996e-01] [-3.66258399e+00 -2.55368525e+00 8.87901996e-01] [-3.66258399e+00 2.55368525e+00 -8.87901996e-01] [ 4.04284829e+00 1.89504816e+00 -8.87901996e-01] [-3.80264301e-01 -4.44873340e+00 -8.87901996e-01] [ 4.04284829e+00 -1.89504816e+00 8.87901996e-01] [-3.80264301e-01 4.44873340e+00 8.87901996e-01] [-3.66258399e+00 -2.55368525e+00 8.87901996e-01] [-3.66258399e+00 2.55368525e+00 -8.87901996e-01] [ 4.04284829e+00 1.89504816e+00 -8.87901996e-01] [-3.80264301e-01 -4.44873340e+00 -8.87901996e-01] [-4.04284829e+00 1.89504816e+00 -8.87901996e-01] [ 3.80264301e-01 -4.44873340e+00 -8.87901996e-01] [ 3.66258399e+00 2.55368525e+00 -8.87901996e-01] [ 3.66258399e+00 -2.55368525e+00 8.87901996e-01] [-4.04284829e+00 -1.89504816e+00 8.87901996e-01] [ 3.80264301e-01 4.44873340e+00 8.87901996e-01] [-4.04284829e+00 1.89504816e+00 -8.87901996e-01] [ 3.80264301e-01 -4.44873340e+00 -8.87901996e-01] [ 3.66258399e+00 2.55368525e+00 -8.87901996e-01] [ 3.66258399e+00 -2.55368525e+00 8.87901996e-01] [-4.04284829e+00 -1.89504816e+00 8.87901996e-01] [ 3.80264301e-01 4.44873340e+00 8.87901996e-01] [-4.04284829e+00 1.89504816e+00 -8.87901996e-01] [ 3.80264301e-01 -4.44873340e+00 -8.87901996e-01] [ 3.66258399e+00 2.55368525e+00 -8.87901996e-01] [ 3.66258399e+00 -2.55368525e+00 8.87901996e-01] [-4.04284829e+00 -1.89504816e+00 8.87901996e-01] [ 3.80264301e-01 4.44873340e+00 8.87901996e-01] [ 2.19489317e+00 -1.06001047e+00 -5.86377241e-01] [-1.79450589e-01 2.43083848e+00 -5.86377241e-01] [-2.01544258e+00 -1.37082801e+00 -5.86377241e-01] [-2.01544258e+00 1.37082801e+00 5.86377241e-01] [ 2.19489317e+00 1.06001047e+00 5.86377241e-01] [-1.79450589e-01 -2.43083848e+00 5.86377241e-01] [ 2.19489317e+00 -1.06001047e+00 -5.86377241e-01] [-1.79450589e-01 2.43083848e+00 -5.86377241e-01] [-2.01544258e+00 -1.37082801e+00 -5.86377241e-01] [-2.01544258e+00 1.37082801e+00 5.86377241e-01] [ 2.19489317e+00 1.06001047e+00 5.86377241e-01] [-1.79450589e-01 -2.43083848e+00 5.86377241e-01] [ 2.19489317e+00 -1.06001047e+00 -5.86377241e-01] [-1.79450589e-01 2.43083848e+00 -5.86377241e-01] [-2.01544258e+00 -1.37082801e+00 -5.86377241e-01] [-2.01544258e+00 1.37082801e+00 5.86377241e-01] [ 2.19489317e+00 1.06001047e+00 5.86377241e-01] [-1.79450589e-01 -2.43083848e+00 5.86377241e-01] [-2.19489317e+00 1.06001047e+00 5.86377241e-01] [ 1.79450589e-01 -2.43083848e+00 5.86377241e-01] [ 2.01544258e+00 1.37082801e+00 5.86377241e-01] [ 2.01544258e+00 -1.37082801e+00 -5.86377241e-01] [-2.19489317e+00 -1.06001047e+00 -5.86377241e-01] [ 1.79450589e-01 2.43083848e+00 -5.86377241e-01] [-2.19489317e+00 1.06001047e+00 5.86377241e-01] [ 1.79450589e-01 -2.43083848e+00 5.86377241e-01] [ 2.01544258e+00 1.37082801e+00 5.86377241e-01] [ 2.01544258e+00 -1.37082801e+00 -5.86377241e-01] [-2.19489317e+00 -1.06001047e+00 -5.86377241e-01] [ 1.79450589e-01 2.43083848e+00 -5.86377241e-01] [-2.19489317e+00 1.06001047e+00 5.86377241e-01] [ 1.79450589e-01 -2.43083848e+00 5.86377241e-01] [ 2.01544258e+00 1.37082801e+00 5.86377241e-01] [ 2.01544258e+00 -1.37082801e+00 -5.86377241e-01] [-2.19489317e+00 -1.06001047e+00 -5.86377241e-01] [ 1.79450589e-01 2.43083848e+00 -5.86377241e-01]] stress = [-1.62301035e-01 -1.62301035e-01 -1.13150157e-01 1.02244860e-32 5.88355402e-33 -1.01006335e-16] energy per atom = -7.111846799429301 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0