element(s): ['Si'] AFLOW prototype label: A_oC92_63_ce2f2g3h Parameter names: ['a', 'b/a', 'c/a', 'y1', 'x2', 'y3', 'z3', 'y4', 'z4', 'x5', 'y5', 'x6', 'y6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['16.8175', '0.76472127', '0.59618255', '0.14451121', '0.3989819', '0.75155355', '0.56020189', '0.57865634', '0.63103039', '0.61588756', '0.5449893', '0.92923425', '0.87216844', '0.11899988', '0.78738309', '0.44063684', '0.17613844', '0.62454305', '0.37329271', '0.3077052', '0.58172809', '0.44099105'] model name: MEAM_LAMMPS_Wagner_2007_SiC__MO_430846853065_001 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.14451121 0.25 ] [0.3989819 0. 0. ] [0. 0.75155355 0.56020189] [0. 0.57865634 0.63103039] [0.11588756 0.0449893 0.25 ] [0.42923425 0.37216844 0.25 ] [0.61899988 0.28738309 0.44063684] [0.67613844 0.12454305 0.37329271] [0.8077052 0.08172809 0.44099105]] spacegroup = 63 cell = [[16.8175, 0, 0], [0, 12.8607, 0], [0, 0, 10.0263]] ========================================= Step Time Energy fmax BFGS: 0 09:43:17 -415.371425 0.733704 BFGS: 1 09:43:17 -416.217741 0.693622 BFGS: 2 09:43:17 -416.996883 0.200118 BFGS: 3 09:43:17 -417.697012 0.448698 BFGS: 4 09:43:17 -417.885417 1.060081 BFGS: 5 09:43:17 -419.198122 0.855715 BFGS: 6 09:43:17 -420.006669 1.067903 BFGS: 7 09:43:17 -421.318396 0.500986 BFGS: 8 09:43:17 -422.723059 0.541081 BFGS: 9 09:43:17 -424.773732 0.606735 BFGS: 10 09:43:17 -427.623722 0.780847 BFGS: 11 09:43:17 -431.794132 1.695934 BFGS: 12 09:43:17 -437.831200 3.084965 BFGS: 13 09:43:17 -446.292035 4.929193 BFGS: 14 09:43:18 -457.589364 7.148038 BFGS: 15 09:43:18 -471.930031 9.632653 BFGS: 16 09:43:18 -489.356380 12.121452 BFGS: 17 09:43:18 -509.600804 14.061272 BFGS: 18 09:43:18 -531.873273 14.593582 BFGS: 19 09:43:18 -554.922329 12.068795 BFGS: 20 09:43:18 -578.512315 6.820818 BFGS: 21 09:43:18 -600.620817 9.453123 BFGS: 22 09:43:18 -622.123886 13.048234 BFGS: 23 09:43:18 -642.829067 24.306686 BFGS: 24 09:43:18 -662.632370 37.538244 BFGS: 25 09:43:18 -682.134021 53.131395 BFGS: 26 09:43:18 -699.994736 65.644829 BFGS: 27 09:43:19 -716.574851 76.083465 BFGS: 28 09:43:19 -731.863828 85.664746 BFGS: 29 09:43:19 -745.641348 93.113099 BFGS: 30 09:43:19 -757.877451 98.789720 BFGS: 31 09:43:20 -768.966905 101.447866 BFGS: 32 09:43:20 -779.079382 100.949576 BFGS: 33 09:43:20 -788.627222 98.623608 BFGS: 34 09:43:21 -798.169432 95.782341 BFGS: 35 09:43:21 -807.736965 92.282564 BFGS: 36 09:43:21 -817.287050 88.825451 BFGS: 37 09:43:21 -826.923070 85.114737 BFGS: 38 09:43:21 -836.730438 81.298372 BFGS: 39 09:43:21 -846.737847 84.005164 BFGS: 40 09:43:22 -857.015417 87.603427 BFGS: 41 09:43:22 -868.862490 90.639392 BFGS: 42 09:43:22 -879.690401 93.514947 BFGS: 43 09:43:22 -893.062243 94.975243 BFGS: 44 09:43:23 -908.262279 95.241480 BFGS: 45 09:43:23 -924.984183 94.136953 BFGS: 46 09:43:23 -943.227195 90.412013 BFGS: 47 09:43:24 -961.618442 87.339336 BFGS: 48 09:43:24 -979.738227 83.418685 BFGS: 49 09:43:24 -997.339915 77.820055 BFGS: 50 09:43:24 -1016.047256 78.898791 BFGS: 51 09:43:24 -1048.283672 89.985366 BFGS: 52 09:43:24 -1079.490524 95.536914 BFGS: 53 09:43:24 -1107.858524 91.138896 BFGS: 54 09:43:25 -1135.563420 79.240283 BFGS: 55 09:43:25 -1156.776821 82.555401 BFGS: 56 09:43:25 -1176.670072 85.038819 BFGS: 57 09:43:25 -1194.302643 85.475548 BFGS: 58 09:43:25 -1207.828088 81.758083 BFGS: 59 09:43:25 -1219.120348 72.255483 BFGS: 60 09:43:25 -1227.768239 60.774641 BFGS: 61 09:43:25 -1234.473045 51.204617 BFGS: 62 09:43:25 -1239.764476 43.445702 BFGS: 63 09:43:25 -1244.496925 37.690828 BFGS: 64 09:43:25 -1248.412146 33.214274 BFGS: 65 09:43:25 -1251.808208 30.095579 BFGS: 66 09:43:25 -1254.923627 27.593216 BFGS: 67 09:43:25 -1257.801384 25.748822 BFGS: 68 09:43:26 -1260.518596 24.257377 BFGS: 69 09:43:26 -1263.113115 23.116120 BFGS: 70 09:43:26 -1265.620659 22.172966 BFGS: 71 09:43:26 -1268.054063 21.443073 BFGS: 72 09:43:26 -1270.434732 20.841869 BFGS: 73 09:43:26 -1272.765302 20.382382 BFGS: 74 09:43:26 -1275.060745 20.014133 BFGS: 75 09:43:26 -1277.319385 19.742308 BFGS: 76 09:43:26 -1279.552698 19.535546 BFGS: 77 09:43:26 -1281.757139 19.391956 BFGS: 78 09:43:26 -1283.941654 19.292103 BFGS: 79 09:43:26 -1286.101957 19.230111 BFGS: 80 09:43:26 -1288.244937 19.195112 BFGS: 81 09:43:26 -1290.366504 19.179715 BFGS: 82 09:43:26 -1292.471891 19.179995 BFGS: 83 09:43:26 -1294.558328 19.187727 BFGS: 84 09:43:27 -1296.629450 19.204769 BFGS: 85 09:43:27 -1298.685118 19.221418 BFGS: 86 09:43:27 -1300.726659 19.244564 BFGS: 87 09:43:27 -1302.758195 19.262549 BFGS: 88 09:43:27 -1304.777447 19.285634 BFGS: 89 09:43:27 -1306.793882 19.302246 BFGS: 90 09:43:27 -1308.802028 19.321880 BFGS: 91 09:43:27 -1310.813212 19.337101 BFGS: 92 09:43:27 -1312.820195 19.353784 BFGS: 93 09:43:27 -1314.814353 19.370110 BFGS: 94 09:43:27 -1316.815210 19.389709 BFGS: 95 09:43:27 -1318.869331 19.404242 BFGS: 96 09:43:27 -1321.050297 19.422964 BFGS: 97 09:43:28 -1323.430418 19.436954 BFGS: 98 09:43:28 -1326.092065 19.478365 BFGS: 99 09:43:28 -1329.201998 19.500234 BFGS: 100 09:43:28 -1332.234471 19.543370 BFGS: 101 09:43:28 -1335.272851 19.638876 BFGS: 102 09:43:28 -1338.825554 19.802346 BFGS: 103 09:43:28 -1343.018150 20.134537 BFGS: 104 09:43:28 -1346.948301 20.658365 BFGS: 105 09:43:28 -1349.663749 21.061186 BFGS: 106 09:43:28 -1352.132610 21.541390 BFGS: 107 09:43:28 -1354.124501 22.002560 BFGS: 108 09:43:28 -1355.828978 22.406335 BFGS: 109 09:43:28 -1357.370385 22.818884 BFGS: 110 09:43:28 -1358.762936 23.179702 BFGS: 111 09:43:28 -1360.060250 23.534376 BFGS: 112 09:43:28 -1361.251138 23.863422 BFGS: 113 09:43:29 -1362.371461 24.173086 BFGS: 114 09:43:29 -1363.405508 24.469503 BFGS: 115 09:43:29 -1364.392586 24.752188 BFGS: 116 09:43:29 -1365.305758 25.025660 BFGS: 117 09:43:29 -1366.199553 25.296885 BFGS: 118 09:43:29 -1367.024620 25.557892 BFGS: 119 09:43:29 -1367.844197 25.823061 BFGS: 120 09:43:29 -1368.599225 26.074746 BFGS: 121 09:43:29 -1369.343180 26.328144 BFGS: 122 09:43:29 -1370.022643 26.562401 BFGS: 123 09:43:29 -1370.706870 26.805189 BFGS: 124 09:43:29 -1371.322085 27.022011 BFGS: 125 09:43:29 -1372.158402 27.356855 BFGS: 126 09:43:29 -1372.994430 27.695834 BFGS: 127 09:43:30 -1373.826770 28.034874 BFGS: 128 09:43:30 -1374.683882 28.367713 BFGS: 129 09:43:30 -1375.835358 28.848090 BFGS: 130 09:43:30 -1377.141449 29.460765 BFGS: 131 09:43:30 -1378.838073 30.418852 BFGS: 132 09:43:30 -1381.708323 32.381742 BFGS: 133 09:43:30 -1383.518969 33.648475 BFGS: 134 09:43:30 -1385.275812 35.001282 BFGS: 135 09:43:30 -1386.884656 36.240203 BFGS: 136 09:43:31 -1388.419701 37.490036 BFGS: 137 09:43:31 -1389.826125 38.700318 BFGS: 138 09:43:31 -1391.237242 39.935714 BFGS: 139 09:43:31 -1392.785442 41.269708 BFGS: 140 09:43:31 -1394.699942 42.915955 BFGS: 141 09:43:31 -1397.495589 44.018435 BFGS: 142 09:43:31 -1402.464211 44.322934 BFGS: 143 09:43:31 -1408.419709 44.683857 BFGS: 144 09:43:31 -1414.610953 47.408248 BFGS: 145 09:43:31 -1419.614231 54.352833 BFGS: 146 09:43:32 -1423.091041 57.776855 BFGS: 147 09:43:32 -1425.989579 58.805106 BFGS: 148 09:43:32 -1428.688706 59.052568 BFGS: 149 09:43:32 -1431.324073 58.757906 BFGS: 150 09:43:32 -1433.941307 58.343678 BFGS: 151 09:43:32 -1436.571251 57.766581 BFGS: 152 09:43:32 -1439.199300 57.224735 BFGS: 153 09:43:32 -1441.847024 56.595783 BFGS: 154 09:43:32 -1444.540872 55.963545 BFGS: 155 09:43:32 -1447.321770 55.296781 BFGS: 156 09:43:32 -1450.142259 54.635527 BFGS: 157 09:43:33 -1452.831416 53.988137 BFGS: 158 09:43:33 -1455.448442 53.419132 BFGS: 159 09:43:33 -1458.017210 52.890574 BFGS: 160 09:43:33 -1460.566371 52.400676 BFGS: 161 09:43:33 -1463.106528 51.819023 BFGS: 162 09:43:33 -1465.597823 51.010488 BFGS: 163 09:43:33 -1467.720718 49.856407 BFGS: 164 09:43:33 -1469.576314 48.520596 BFGS: 165 09:43:34 -1471.245998 46.973161 BFGS: 166 09:43:34 -1472.773969 45.396156 BFGS: 167 09:43:34 -1474.207752 43.755347 BFGS: 168 09:43:34 -1475.606624 42.193395 BFGS: 169 09:43:34 -1477.013258 40.801204 BFGS: 170 09:43:34 -1478.410063 39.382239 BFGS: 171 09:43:34 -1479.756604 38.086709 BFGS: 172 09:43:34 -1481.081624 36.708316 BFGS: 173 09:43:35 -1482.380539 35.478499 BFGS: 174 09:43:35 -1483.675209 34.197739 BFGS: 175 09:43:35 -1484.943937 33.077496 BFGS: 176 09:43:35 -1486.168334 31.943083 BFGS: 177 09:43:35 -1487.387991 30.961067 BFGS: 178 09:43:35 -1488.578606 29.956994 BFGS: 179 09:43:36 -1489.783375 29.088925 BFGS: 180 09:43:36 -1490.980140 28.217165 BFGS: 181 09:43:36 -1492.187395 27.420727 BFGS: 182 09:43:37 -1493.421948 26.652216 BFGS: 183 09:43:37 -1494.686807 25.924768 BFGS: 184 09:43:37 -1495.979601 25.216083 BFGS: 185 09:43:37 -1497.306359 24.541238 BFGS: 186 09:43:37 -1498.660533 23.882462 BFGS: 187 09:43:37 -1500.048360 23.258992 BFGS: 188 09:43:37 -1501.459623 22.652277 BFGS: 189 09:43:37 -1502.902967 22.086397 BFGS: 190 09:43:37 -1504.362943 21.536280 BFGS: 191 09:43:37 -1505.855859 21.035186 BFGS: 192 09:43:37 -1507.354656 20.540128 BFGS: 193 09:43:37 -1508.896899 20.110565 BFGS: 194 09:43:38 -1510.416524 19.648556 BFGS: 195 09:43:38 -1512.001573 19.352986 BFGS: 196 09:43:38 -1513.604357 19.039013 BFGS: 197 09:43:38 -1515.226487 18.713231 BFGS: 198 09:43:38 -1516.806489 18.360367 BFGS: 199 09:43:38 -1518.502608 17.763520 BFGS: 200 09:43:38 -1520.073749 16.680739 BFGS: 201 09:43:38 -1522.031999 15.452325 BFGS: 202 09:43:38 -1523.977146 14.128840 BFGS: 203 09:43:38 -1526.011946 12.420122 BFGS: 204 09:43:38 -1528.173517 16.250976 BFGS: 205 09:43:38 -1530.226334 17.761154 BFGS: 206 09:43:38 -1532.177293 18.944624 BFGS: 207 09:43:38 -1534.043669 20.295038 BFGS: 208 09:43:39 -1535.903656 21.728308 BFGS: 209 09:43:39 -1537.678205 22.973386 BFGS: 210 09:43:39 -1539.360318 23.874308 BFGS: 211 09:43:39 -1540.963626 24.561667 BFGS: 212 09:43:39 -1542.490441 25.003268 BFGS: 213 09:43:39 -1543.954025 25.311135 BFGS: 214 09:43:39 -1545.359031 25.456833 BFGS: 215 09:43:39 -1546.719338 25.534110 BFGS: 216 09:43:39 -1548.041104 25.509489 BFGS: 217 09:43:39 -1549.338980 25.468739 BFGS: 218 09:43:39 -1550.619770 25.372246 BFGS: 219 09:43:39 -1551.898261 25.303979 BFGS: 220 09:43:39 -1553.180822 25.216787 BFGS: 221 09:43:39 -1554.481300 25.195798 BFGS: 222 09:43:39 -1555.804107 25.181367 BFGS: 223 09:43:40 -1557.160530 25.259944 BFGS: 224 09:43:40 -1558.550891 25.350099 BFGS: 225 09:43:40 -1559.982606 25.539164 BFGS: 226 09:43:40 -1561.451170 25.719181 BFGS: 227 09:43:40 -1562.961604 25.986913 BFGS: 228 09:43:40 -1564.506353 26.214997 BFGS: 229 09:43:40 -1566.090708 26.522080 BFGS: 230 09:43:40 -1567.705248 26.766315 BFGS: 231 09:43:40 -1569.356114 27.089876 BFGS: 232 09:43:40 -1571.022539 27.339357 BFGS: 233 09:43:40 -1572.676192 27.681990 BFGS: 234 09:43:40 -1574.328005 27.931357 BFGS: 235 09:43:40 -1575.969181 28.271052 BFGS: 236 09:43:40 -1577.609857 28.508781 BFGS: 237 09:43:40 -1579.240575 28.832268 BFGS: 238 09:43:41 -1580.870676 29.057240 BFGS: 239 09:43:41 -1582.491355 29.362785 BFGS: 240 09:43:41 -1584.111706 29.583754 BFGS: 241 09:43:41 -1585.725122 29.878791 BFGS: 242 09:43:41 -1587.339993 30.102905 BFGS: 243 09:43:41 -1588.950938 30.396915 BFGS: 244 09:43:41 -1590.565650 30.634130 BFGS: 245 09:43:41 -1592.179738 30.940087 BFGS: 246 09:43:41 -1593.800411 31.198334 BFGS: 247 09:43:41 -1595.423827 31.524346 BFGS: 248 09:43:41 -1597.057109 31.803002 BFGS: 249 09:43:41 -1598.696428 32.146596 BFGS: 250 09:43:41 -1600.349115 32.429196 BFGS: 251 09:43:41 -1602.010453 32.768446 BFGS: 252 09:43:42 -1603.688126 33.012128 BFGS: 253 09:43:42 -1605.375038 33.300272 BFGS: 254 09:43:42 -1607.022967 33.466311 BFGS: 255 09:43:42 -1608.586899 33.691957 BFGS: 256 09:43:42 -1610.067290 33.761253 BFGS: 257 09:43:42 -1611.486819 33.894343 BFGS: 258 09:43:42 -1612.842043 33.853663 BFGS: 259 09:43:42 -1614.153782 33.901022 BFGS: 260 09:43:42 -1615.414623 33.772106 BFGS: 261 09:43:43 -1616.643612 33.740957 BFGS: 262 09:43:43 -1617.834195 33.536985 BFGS: 263 09:43:43 -1619.007320 33.407095 BFGS: 264 09:43:43 -1620.160901 33.120387 BFGS: 265 09:43:43 -1621.314664 32.882816 BFGS: 266 09:43:43 -1622.469161 32.512277 BFGS: 267 09:43:43 -1623.641694 32.172325 BFGS: 268 09:43:43 -1624.834774 31.719963 BFGS: 269 09:43:43 -1626.064000 31.287530 BFGS: 270 09:43:43 -1627.333535 30.756924 BFGS: 271 09:43:43 -1628.658526 30.242487 BFGS: 272 09:43:43 -1630.044797 29.637973 BFGS: 273 09:43:43 -1631.508433 29.749309 BFGS: 274 09:43:44 -1632.973878 30.020510 BFGS: 275 09:43:44 -1634.404135 30.288282 BFGS: 276 09:43:44 -1635.804732 30.550993 BFGS: 277 09:43:44 -1637.175173 30.812104 BFGS: 278 09:43:44 -1638.520355 31.067791 BFGS: 279 09:43:44 -1639.838756 31.322007 BFGS: 280 09:43:44 -1641.135656 31.569611 BFGS: 281 09:43:44 -1642.408098 31.816109 BFGS: 282 09:43:44 -1643.672583 32.054227 BFGS: 283 09:43:44 -1644.847226 32.186979 BFGS: 284 09:43:44 -1647.160991 32.418134 BFGS: 285 09:43:44 -1648.566861 33.217281 BFGS: 286 09:43:44 -1651.066937 39.100135 BFGS: 287 09:43:45 -1653.130644 41.503437 BFGS: 288 09:43:45 -1654.799774 42.704342 BFGS: 289 09:43:45 -1656.563682 43.782376 BFGS: 290 09:43:45 -1658.241183 44.433581 BFGS: 291 09:43:45 -1659.861780 44.847983 BFGS: 292 09:43:46 -1661.547456 45.260321 BFGS: 293 09:43:46 -1663.126219 45.737244 BFGS: 294 09:43:46 -1664.671670 46.420785 BFGS: 295 09:43:46 -1666.124333 47.298753 BFGS: 296 09:43:46 -1667.569976 48.515039 BFGS: 297 09:43:46 -1668.946981 49.992101 BFGS: 298 09:43:46 -1670.330783 51.852531 BFGS: 299 09:43:46 -1671.708604 54.067971 BFGS: 300 09:43:46 -1673.106081 56.658725 BFGS: 301 09:43:46 -1674.504724 59.528523 BFGS: 302 09:43:46 -1675.893663 62.564528 BFGS: 303 09:43:46 -1677.254278 65.624233 BFGS: 304 09:43:46 -1678.581494 68.598775 BFGS: 305 09:43:46 -1679.863302 71.392386 BFGS: 306 09:43:47 -1681.093028 73.949877 BFGS: 307 09:43:47 -1682.260632 76.237386 BFGS: 308 09:43:47 -1683.318514 78.155178 BFGS: 309 09:43:47 -1684.311935 79.855404 BFGS: 310 09:43:47 -1685.251895 81.414022 BFGS: 311 09:43:47 -1686.250680 83.034511 BFGS: 312 09:43:47 -1688.040515 85.496617 BFGS: 313 09:43:47 -1689.186411 86.929979 BFGS: 314 09:43:47 -1690.259401 88.164132 BFGS: 315 09:43:48 -1691.299526 89.252192 BFGS: 316 09:43:48 -1693.581272 90.534830 BFGS: 317 09:43:48 -1695.473780 90.441479 BFGS: 318 09:43:48 -1699.082825 90.589392 BFGS: 319 09:43:48 -1709.061446 86.872191 BFGS: 320 09:43:48 -1720.462810 110.479236 BFGS: 321 09:43:48 -1731.658368 125.503181 BFGS: 322 09:43:48 -1747.014750 134.848641 BFGS: 323 09:43:48 -1759.042892 131.661104 BFGS: 324 09:43:48 -1768.454850 122.955128 BFGS: 325 09:43:48 -1786.301031 123.734633 BFGS: 326 09:43:48 -1793.516803 102.195530 BFGS: 327 09:43:49 -1803.183819 78.641185 BFGS: 328 09:43:49 -1813.742503 60.055972 BFGS: 329 09:43:49 -1822.249290 49.534914 BFGS: 330 09:43:49 -1829.763290 43.326180 BFGS: 331 09:43:49 -1835.683074 40.323501 BFGS: 332 09:43:49 -1840.617663 38.845415 BFGS: 333 09:43:49 -1844.671861 38.227515 BFGS: 334 09:43:49 -1848.147321 38.005496 BFGS: 335 09:43:50 -1851.170049 38.022496 BFGS: 336 09:43:50 -1853.862656 38.191654 BFGS: 337 09:43:50 -1856.301258 38.494579 BFGS: 338 09:43:50 -1858.543701 38.936871 BFGS: 339 09:43:50 -1860.633757 39.533042 BFGS: 340 09:43:50 -1862.604652 40.294862 BFGS: 341 09:43:50 -1864.480236 41.225632 BFGS: 342 09:43:50 -1866.276015 42.318080 BFGS: 343 09:43:50 -1868.001810 43.555496 BFGS: 344 09:43:50 -1869.666485 44.914546 BFGS: 345 09:43:50 -1871.281175 46.368333 BFGS: 346 09:43:50 -1872.853864 47.884232 BFGS: 347 09:43:50 -1874.379655 49.415465 BFGS: 348 09:43:50 -1875.842402 50.896523 BFGS: 349 09:43:50 -1877.223807 52.248360 BFGS: 350 09:43:50 -1878.511397 53.388204 BFGS: 351 09:43:50 -1879.703881 54.239451 BFGS: 352 09:43:50 -1880.811446 54.740902 BFGS: 353 09:43:50 -1881.850657 54.855251 BFGS: 354 09:43:50 -1882.838544 54.574057 BFGS: 355 09:43:50 -1883.789604 53.916771 BFGS: 356 09:43:50 -1884.715105 52.925174 BFGS: 357 09:43:51 -1885.622852 51.656616 BFGS: 358 09:43:51 -1886.517000 50.177878 BFGS: 359 09:43:51 -1887.398231 48.558503 BFGS: 360 09:43:51 -1888.264431 46.864998 BFGS: 361 09:43:51 -1889.111846 45.155496 BFGS: 362 09:43:51 -1889.936450 43.476041 BFGS: 363 09:43:51 -1890.735076 41.859098 BFGS: 364 09:43:51 -1891.505986 40.323946 BFGS: 365 09:43:51 -1892.248855 38.878664 BFGS: 366 09:43:51 -1892.964322 37.523248 BFGS: 367 09:43:51 -1893.653414 36.252411 BFGS: 368 09:43:51 -1894.317051 35.058582 BFGS: 369 09:43:51 -1894.955782 33.934569 BFGS: 370 09:43:51 -1895.570057 32.877136 BFGS: 371 09:43:51 -1896.161358 31.890305 BFGS: 372 09:43:51 -1896.732791 30.983308 BFGS: 373 09:43:51 -1897.285415 30.156779 BFGS: 374 09:43:51 -1897.816944 29.401285 BFGS: 375 09:43:51 -1898.325481 28.708045 BFGS: 376 09:43:51 -1898.810161 28.070121 BFGS: 377 09:43:51 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-3211.617735 120.465725 BFGS: 6288 09:46:22 -3227.607272 96.957888 BFGS: 6289 09:46:22 -3236.221868 83.540406 BFGS: 6290 09:46:22 -3241.965056 73.110148 BFGS: 6291 09:46:22 -3246.962530 63.228117 BFGS: 6292 09:46:22 -3250.390904 54.001182 BFGS: 6293 09:46:22 -3252.856410 46.480412 BFGS: 6294 09:46:22 -3254.811612 37.659610 BFGS: 6295 09:46:22 -3255.982545 33.674509 BFGS: 6296 09:46:22 -3257.040494 34.286422 BFGS: 6297 09:46:22 -3258.576921 34.552136 BFGS: 6298 09:46:22 -3259.824937 35.151502 BFGS: 6299 09:46:22 -3260.899301 35.348308 BFGS: 6300 09:46:22 -3261.950864 35.295809 BFGS: 6301 09:46:22 -3263.031783 34.971520 BFGS: 6302 09:46:22 -3264.154766 34.373149 BFGS: 6303 09:46:22 -3265.322066 33.492160 BFGS: 6304 09:46:22 -3266.528758 32.327674 BFGS: 6305 09:46:22 -3267.740789 30.908261 BFGS: 6306 09:46:23 -3268.953829 29.238692 BFGS: 6307 09:46:23 -3270.167216 27.314045 BFGS: 6308 09:46:23 -3271.379598 25.124324 BFGS: 6309 09:46:23 -3272.587947 22.655185 BFGS: 6310 09:46:23 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BFGS: 9892 09:47:53 -3525.266760 6.909128 BFGS: 9893 09:47:53 -3525.266760 6.909128 BFGS: 9894 09:47:53 -3525.266760 6.909128 BFGS: 9895 09:47:53 -3525.266760 6.909128 BFGS: 9896 09:47:53 -3525.266760 6.909128 BFGS: 9897 09:47:54 -3525.266760 6.909128 BFGS: 9898 09:47:54 -3525.266760 6.909128 BFGS: 9899 09:47:54 -3525.266760 6.909128 BFGS: 9900 09:47:54 -3525.266760 6.909128 BFGS: 9901 09:47:54 -3525.266760 6.909128 BFGS: 9902 09:47:54 -3525.266760 6.909128 BFGS: 9903 09:47:54 -3525.266760 6.909128 BFGS: 9904 09:47:54 -3525.266760 6.909128 BFGS: 9905 09:47:54 -3525.266760 6.909128 BFGS: 9906 09:47:54 -3525.266760 6.909128 BFGS: 9907 09:47:54 -3525.266760 6.909128 BFGS: 9908 09:47:54 -3525.266760 6.909128 BFGS: 9909 09:47:54 -3525.266760 6.909128 BFGS: 9910 09:47:54 -3525.266760 6.909128 BFGS: 9911 09:47:54 -3525.266760 6.909128 BFGS: 9912 09:47:54 -3525.266760 6.909128 BFGS: 9913 09:47:54 -3525.266760 6.909128 BFGS: 9914 09:47:54 -3525.266760 6.909128 BFGS: 9915 09:47:54 -3525.266760 6.909128 BFGS: 9916 09:47:54 -3525.266760 6.909128 BFGS: 9917 09:47:54 -3525.266760 6.909128 BFGS: 9918 09:47:54 -3525.266760 6.909128 BFGS: 9919 09:47:54 -3525.266760 6.909128 BFGS: 9920 09:47:54 -3525.266760 6.909128 BFGS: 9921 09:47:54 -3525.266760 6.909128 BFGS: 9922 09:47:54 -3525.266760 6.909128 BFGS: 9923 09:47:54 -3525.266760 6.909128 BFGS: 9924 09:47:54 -3525.266760 6.909128 BFGS: 9925 09:47:54 -3525.266760 6.909128 BFGS: 9926 09:47:54 -3525.266760 6.909128 BFGS: 9927 09:47:54 -3525.266760 6.909128 BFGS: 9928 09:47:54 -3525.266760 6.909128 BFGS: 9929 09:47:54 -3525.266760 6.909128 BFGS: 9930 09:47:54 -3525.266760 6.909128 BFGS: 9931 09:47:54 -3525.266760 6.909128 BFGS: 9932 09:47:54 -3525.266760 6.909128 BFGS: 9933 09:47:54 -3525.266760 6.909128 BFGS: 9934 09:47:54 -3525.266760 6.909128 BFGS: 9935 09:47:54 -3525.266760 6.909128 BFGS: 9936 09:47:54 -3525.266760 6.909128 BFGS: 9937 09:47:54 -3525.266760 6.909128 BFGS: 9938 09:47:54 -3525.266760 6.909128 BFGS: 9939 09:47:55 -3525.266760 6.909128 BFGS: 9940 09:47:55 -3525.266760 6.909128 BFGS: 9941 09:47:55 -3525.266760 6.909128 BFGS: 9942 09:47:55 -3525.266760 6.909128 BFGS: 9943 09:47:55 -3525.266760 6.909128 BFGS: 9944 09:47:55 -3525.266760 6.909128 BFGS: 9945 09:47:55 -3525.266760 6.909128 BFGS: 9946 09:47:55 -3525.266760 6.909128 BFGS: 9947 09:47:55 -3525.266760 6.909128 BFGS: 9948 09:47:55 -3525.266760 6.909128 BFGS: 9949 09:47:55 -3525.266760 6.909128 BFGS: 9950 09:47:55 -3525.266760 6.909128 BFGS: 9951 09:47:55 -3525.266760 6.909128 BFGS: 9952 09:47:55 -3525.266760 6.909128 BFGS: 9953 09:47:55 -3525.266760 6.909128 BFGS: 9954 09:47:55 -3525.266760 6.909128 BFGS: 9955 09:47:55 -3525.266760 6.909128 BFGS: 9956 09:47:55 -3525.266760 6.909128 BFGS: 9957 09:47:55 -3525.266760 6.909128 BFGS: 9958 09:47:55 -3525.266760 6.909128 BFGS: 9959 09:47:55 -3525.266760 6.909128 BFGS: 9960 09:47:55 -3525.266760 6.909128 BFGS: 9961 09:47:55 -3525.266760 6.909128 BFGS: 9962 09:47:55 -3525.266760 6.909128 BFGS: 9963 09:47:55 -3525.266760 6.909128 BFGS: 9964 09:47:55 -3525.266760 6.909128 BFGS: 9965 09:47:55 -3525.266760 6.909128 BFGS: 9966 09:47:55 -3525.266760 6.909128 BFGS: 9967 09:47:55 -3525.266760 6.909128 BFGS: 9968 09:47:55 -3525.266760 6.909128 BFGS: 9969 09:47:55 -3525.266760 6.909128 BFGS: 9970 09:47:55 -3525.266760 6.909128 BFGS: 9971 09:47:55 -3525.266760 6.909128 BFGS: 9972 09:47:55 -3525.266760 6.909128 BFGS: 9973 09:47:55 -3525.266760 6.909128 BFGS: 9974 09:47:55 -3525.266760 6.909128 BFGS: 9975 09:47:55 -3525.266760 6.909128 BFGS: 9976 09:47:55 -3525.266760 6.909128 BFGS: 9977 09:47:55 -3525.266760 6.909128 BFGS: 9978 09:47:55 -3525.266760 6.909128 BFGS: 9979 09:47:55 -3525.266760 6.909128 BFGS: 9980 09:47:55 -3525.266760 6.909128 BFGS: 9981 09:47:56 -3525.266760 6.909128 BFGS: 9982 09:47:56 -3525.266760 6.909128 BFGS: 9983 09:47:56 -3525.266760 6.909128 BFGS: 9984 09:47:56 -3525.266760 6.909128 BFGS: 9985 09:47:56 -3525.266760 6.909128 BFGS: 9986 09:47:56 -3525.266760 6.909128 BFGS: 9987 09:47:56 -3525.266760 6.909128 BFGS: 9988 09:47:56 -3525.266760 6.909128 BFGS: 9989 09:47:56 -3525.266760 6.909128 BFGS: 9990 09:47:56 -3525.266760 6.909128 BFGS: 9991 09:47:56 -3525.266760 6.909128 BFGS: 9992 09:47:56 -3525.266760 6.909128 BFGS: 9993 09:47:56 -3525.266760 6.909128 BFGS: 9994 09:47:56 -3525.266760 6.909128 BFGS: 9995 09:47:56 -3525.266760 6.909128 BFGS: 9996 09:47:56 -3525.266760 6.909128 BFGS: 9997 09:47:56 -3525.266760 6.909128 BFGS: 9998 09:47:56 -3525.266760 6.909128 BFGS: 9999 09:47:56 -3525.266760 6.909128 BFGS: 10000 09:47:56 -3525.266760 6.909128 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 4.6386886304073585 eV/Angstrom Maximum stress component: 1.5135586489808295 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'] basis = [[0.00000000e+00 1.04716509e-01 2.50000000e-01] [0.00000000e+00 8.95283491e-01 7.50000000e-01] [5.00000000e-01 6.04716509e-01 2.50000000e-01] [5.00000000e-01 3.95283491e-01 7.50000000e-01] [3.06837232e-01 1.38122873e-16 5.48010819e-25] [6.93162768e-01 1.38122873e-16 5.00000000e-01] [8.06837232e-01 5.00000000e-01 7.67171603e-25] [1.93162768e-01 5.00000000e-01 5.00000000e-01] [6.93162768e-01 1.38122874e-16 0.00000000e+00] [3.06837232e-01 1.38122874e-16 5.00000000e-01] [1.93162768e-01 5.00000000e-01 0.00000000e+00] [8.06837232e-01 5.00000000e-01 5.00000000e-01] [8.27803788e-36 7.87395894e-01 5.83440607e-01] [5.92295556e-36 2.12604106e-01 8.34406072e-02] [0.00000000e+00 7.87395894e-01 9.16559393e-01] [0.00000000e+00 2.12604106e-01 4.16559393e-01] [5.00000000e-01 2.87395894e-01 5.83440607e-01] [5.00000000e-01 7.12604106e-01 8.34406072e-02] [5.00000000e-01 2.87395894e-01 9.16559393e-01] [5.00000000e-01 7.12604106e-01 4.16559393e-01] [1.61277898e-35 5.83852651e-01 5.59523640e-01] [1.09911574e-35 4.16147349e-01 5.95236398e-02] [0.00000000e+00 5.83852651e-01 9.40476360e-01] [3.83432402e-36 4.16147349e-01 4.40476360e-01] [5.00000000e-01 8.38526508e-02 5.59523640e-01] [5.00000000e-01 9.16147349e-01 5.95236398e-02] [5.00000000e-01 8.38526508e-02 9.40476360e-01] [5.00000000e-01 9.16147349e-01 4.40476360e-01] [1.15715645e-01 9.24961120e-01 2.50000000e-01] [8.84284355e-01 7.50388798e-02 7.50000000e-01] [8.84284355e-01 9.24961120e-01 2.50000000e-01] [1.15715645e-01 7.50388798e-02 7.50000000e-01] [6.15715645e-01 4.24961120e-01 2.50000000e-01] [3.84284355e-01 5.75038880e-01 7.50000000e-01] [3.84284355e-01 4.24961120e-01 2.50000000e-01] [6.15715645e-01 5.75038880e-01 7.50000000e-01] [3.84854811e-01 2.18908382e-01 2.50000000e-01] [6.15145189e-01 7.81091618e-01 7.50000000e-01] [6.15145189e-01 2.18908382e-01 2.50000000e-01] [3.84854811e-01 7.81091618e-01 7.50000000e-01] [8.84854811e-01 7.18908382e-01 2.50000000e-01] [1.15145189e-01 2.81091618e-01 7.50000000e-01] [1.15145189e-01 7.18908382e-01 2.50000000e-01] [8.84854811e-01 2.81091618e-01 7.50000000e-01] [6.20792223e-01 1.96671921e-01 4.42800774e-01] [3.79207777e-01 8.03328079e-01 9.42800774e-01] [3.79207777e-01 1.96671921e-01 5.71992262e-02] [6.20792223e-01 8.03328079e-01 5.57199226e-01] [1.20792223e-01 6.96671921e-01 4.42800774e-01] [8.79207777e-01 3.03328079e-01 9.42800774e-01] [8.79207777e-01 6.96671921e-01 5.71992262e-02] [1.20792223e-01 3.03328079e-01 5.57199226e-01] [3.79207777e-01 8.03328079e-01 5.57199226e-01] [6.20792223e-01 1.96671921e-01 5.71992262e-02] [6.20792223e-01 8.03328079e-01 9.42800774e-01] [3.79207777e-01 1.96671921e-01 4.42800774e-01] [8.79207777e-01 3.03328079e-01 5.57199226e-01] [1.20792223e-01 6.96671921e-01 5.71992262e-02] [1.20792223e-01 3.03328079e-01 9.42800774e-01] [8.79207777e-01 6.96671921e-01 4.42800774e-01] [6.14372588e-01 3.27385174e-02 3.34084101e-01] [3.85627412e-01 9.67261483e-01 8.34084101e-01] [3.85627412e-01 3.27385174e-02 1.65915899e-01] [6.14372588e-01 9.67261483e-01 6.65915899e-01] [1.14372588e-01 5.32738517e-01 3.34084101e-01] [8.85627412e-01 4.67261483e-01 8.34084101e-01] [8.85627412e-01 5.32738517e-01 1.65915899e-01] [1.14372588e-01 4.67261483e-01 6.65915899e-01] [3.85627412e-01 9.67261483e-01 6.65915899e-01] [6.14372588e-01 3.27385174e-02 1.65915899e-01] [6.14372588e-01 9.67261483e-01 8.34084101e-01] [3.85627412e-01 3.27385174e-02 3.34084101e-01] [8.85627412e-01 4.67261483e-01 6.65915899e-01] [1.14372588e-01 5.32738517e-01 1.65915899e-01] [1.14372588e-01 4.67261483e-01 8.34084101e-01] [8.85627412e-01 5.32738517e-01 3.34084101e-01] [8.87853701e-01 3.27000192e-02 4.08504251e-01] [1.12146299e-01 9.67299981e-01 9.08504251e-01] [1.12146299e-01 3.27000192e-02 9.14957487e-02] [8.87853701e-01 9.67299981e-01 5.91495749e-01] [3.87853701e-01 5.32700019e-01 4.08504251e-01] [6.12146299e-01 4.67299981e-01 9.08504251e-01] [6.12146299e-01 5.32700019e-01 9.14957487e-02] [3.87853701e-01 4.67299981e-01 5.91495749e-01] [1.12146299e-01 9.67299981e-01 5.91495749e-01] [8.87853701e-01 3.27000192e-02 9.14957487e-02] [8.87853701e-01 9.67299981e-01 9.08504251e-01] [1.12146299e-01 3.27000192e-02 4.08504251e-01] [6.12146299e-01 4.67299981e-01 5.91495749e-01] [3.87853701e-01 5.32700019e-01 9.14957487e-02] [3.87853701e-01 4.67299981e-01 9.08504251e-01] [6.12146299e-01 5.32700019e-01 4.08504251e-01]] cellpar = Cell([[6.151189522325411, -1.7284444534586833e-35, 0.0], [1.024964779465687e-36, 6.809449449457389, 0.0], [0.0, 0.0, 7.662130202327474]]) forces = [[-4.19456391e-37 -2.78669780e+00 -3.86838718e-28] [ 4.19456391e-37 2.78669780e+00 5.80258077e-28] [-4.19456391e-37 -2.78669780e+00 3.86838718e-28] [ 4.19456391e-37 2.78669780e+00 -5.80258077e-28] [-4.63868863e+00 1.30344149e-35 0.00000000e+00] [ 4.63868863e+00 -1.30344149e-35 0.00000000e+00] [-4.63868863e+00 1.30344149e-35 0.00000000e+00] [ 4.63868863e+00 -1.30344149e-35 0.00000000e+00] [ 4.63868863e+00 -1.30344149e-35 0.00000000e+00] [-4.63868863e+00 1.30344149e-35 0.00000000e+00] [ 4.63868863e+00 -1.30344149e-35 0.00000000e+00] [-4.63868863e+00 1.30344149e-35 0.00000000e+00] [ 7.66896063e-38 5.09494578e-01 -9.66113290e-01] [-7.66896063e-38 -5.09494578e-01 -9.66113290e-01] [ 7.66896063e-38 5.09494578e-01 9.66113290e-01] [-7.66896063e-38 -5.09494578e-01 9.66113290e-01] [ 7.66896063e-38 5.09494578e-01 -9.66113290e-01] [-7.66896063e-38 -5.09494578e-01 -9.66113290e-01] [ 7.66896063e-38 5.09494578e-01 9.66113290e-01] [-7.66896063e-38 -5.09494578e-01 9.66113290e-01] [-3.00527206e-37 -1.99658062e+00 -5.94498301e-01] [ 3.00527206e-37 1.99658062e+00 -5.94498301e-01] [-3.00527206e-37 -1.99658062e+00 5.94498301e-01] [ 3.00527206e-37 1.99658062e+00 5.94498301e-01] [-3.00527206e-37 -1.99658062e+00 -5.94498301e-01] [ 3.00527206e-37 1.99658062e+00 -5.94498301e-01] [-3.00527206e-37 -1.99658062e+00 5.94498301e-01] [ 3.00527206e-37 1.99658062e+00 5.94498301e-01] [ 2.31016184e-03 -3.71121620e-01 -6.04435497e-30] [-2.31016184e-03 3.71121620e-01 0.00000000e+00] [-2.31016184e-03 -3.71121620e-01 -6.04435497e-30] [ 2.31016184e-03 3.71121620e-01 0.00000000e+00] [ 2.31016184e-03 -3.71121620e-01 1.81330649e-29] [-2.31016184e-03 3.71121620e-01 0.00000000e+00] [-2.31016184e-03 -3.71121620e-01 -1.20887099e-29] [ 2.31016184e-03 3.71121620e-01 0.00000000e+00] [-9.24811453e-01 -2.76123868e-01 0.00000000e+00] [ 9.24811453e-01 2.76123868e-01 -1.16051615e-27] [ 9.24811453e-01 -2.76123868e-01 0.00000000e+00] [-9.24811453e-01 2.76123868e-01 7.73677436e-28] [-9.24811453e-01 -2.76123868e-01 0.00000000e+00] [ 9.24811453e-01 2.76123868e-01 -1.16051615e-27] [ 9.24811453e-01 -2.76123868e-01 0.00000000e+00] [-9.24811453e-01 2.76123868e-01 1.16051615e-27] [-7.83323449e-01 -1.72794117e+00 3.94332000e-01] [ 7.83323449e-01 1.72794117e+00 3.94332000e-01] [ 7.83323449e-01 -1.72794117e+00 -3.94332000e-01] [-7.83323449e-01 1.72794117e+00 -3.94332000e-01] [-7.83323449e-01 -1.72794117e+00 3.94332000e-01] [ 7.83323449e-01 1.72794117e+00 3.94332000e-01] [ 7.83323449e-01 -1.72794117e+00 -3.94332000e-01] [-7.83323449e-01 1.72794117e+00 -3.94332000e-01] [ 7.83323449e-01 1.72794117e+00 -3.94332000e-01] [-7.83323449e-01 -1.72794117e+00 -3.94332000e-01] [-7.83323449e-01 1.72794117e+00 3.94332000e-01] [ 7.83323449e-01 -1.72794117e+00 3.94332000e-01] [ 7.83323449e-01 1.72794117e+00 -3.94332000e-01] [-7.83323449e-01 -1.72794117e+00 -3.94332000e-01] [-7.83323449e-01 1.72794117e+00 3.94332000e-01] [ 7.83323449e-01 -1.72794117e+00 3.94332000e-01] [ 5.22826130e-01 -2.24513934e+00 -1.17974254e+00] [-5.22826130e-01 2.24513934e+00 -1.17974254e+00] [-5.22826130e-01 -2.24513934e+00 1.17974254e+00] [ 5.22826130e-01 2.24513934e+00 1.17974254e+00] [ 5.22826130e-01 -2.24513934e+00 -1.17974254e+00] [-5.22826130e-01 2.24513934e+00 -1.17974254e+00] [-5.22826130e-01 -2.24513934e+00 1.17974254e+00] [ 5.22826130e-01 2.24513934e+00 1.17974254e+00] [-5.22826130e-01 2.24513934e+00 1.17974254e+00] [ 5.22826130e-01 -2.24513934e+00 1.17974254e+00] [ 5.22826130e-01 2.24513934e+00 -1.17974254e+00] [-5.22826130e-01 -2.24513934e+00 -1.17974254e+00] [-5.22826130e-01 2.24513934e+00 1.17974254e+00] [ 5.22826130e-01 -2.24513934e+00 1.17974254e+00] [ 5.22826130e-01 2.24513934e+00 -1.17974254e+00] [-5.22826130e-01 -2.24513934e+00 -1.17974254e+00] [-3.80480234e-01 -2.65721386e-01 2.06238111e-01] [ 3.80480234e-01 2.65721386e-01 2.06238111e-01] [ 3.80480234e-01 -2.65721386e-01 -2.06238111e-01] [-3.80480234e-01 2.65721386e-01 -2.06238111e-01] [-3.80480234e-01 -2.65721386e-01 2.06238111e-01] [ 3.80480234e-01 2.65721386e-01 2.06238111e-01] [ 3.80480234e-01 -2.65721386e-01 -2.06238111e-01] [-3.80480234e-01 2.65721386e-01 -2.06238111e-01] [ 3.80480234e-01 2.65721386e-01 -2.06238111e-01] [-3.80480234e-01 -2.65721386e-01 -2.06238111e-01] [-3.80480234e-01 2.65721386e-01 2.06238111e-01] [ 3.80480234e-01 -2.65721386e-01 2.06238111e-01] [ 3.80480234e-01 2.65721386e-01 -2.06238111e-01] [-3.80480234e-01 -2.65721386e-01 -2.06238111e-01] [-3.80480234e-01 2.65721386e-01 2.06238111e-01] [ 3.80480234e-01 -2.65721386e-01 2.06238111e-01]] stress = [-9.59134082e-02 3.41410802e-01 -1.51355865e+00 0.00000000e+00 0.00000000e+00 7.74136892e-38] energy per atom = -38.31811695618962 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0