element(s): ['Si'] AFLOW prototype label: A_hP68_194_ef2h2kl Parameter names: ['a', 'c/a', 'z1', 'z2', 'x3', 'x4', 'x5', 'z5', 'x6', 'z6', 'x7', 'y7', 'z7'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.4152', '1.6357247', '0.31830311', '0.81966704', '0.46519346', '0.20236843', '0.54218647', '0.36473096', '0.87644393', '0.86132444', '0.33059886', '0.28059813', '0.064561489'] model name: Sim_LAMMPS_Buckingham_CarreHorbachIspas_2008_SiO__SM_886641404623_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0.31830311] [0.33333333 0.66666667 0.31966704] [0.53480654 0.06961308 0.25 ] [0.79763157 0.59526314 0.25 ] [0.54218647 0.08437294 0.63526904] [0.87644393 0.75288786 0.13867556] [0.28059813 0.94999927 0.06456149]] spacegroup = 194 cell = [[10.4152, 0, 0], [-5.2076, 9.0198277854957, 0], [0, 0, 17.0364]] ========================================= Step Time Energy fmax BFGS: 0 14:44:57 -1599.115825 28.936654 BFGS: 1 14:44:58 -1600.573127 28.834937 BFGS: 2 14:44:58 -1601.099874 28.738334 BFGS: 3 14:44:58 -1601.188904 28.644535 BFGS: 4 14:44:58 -1601.023804 28.552503 BFGS: 5 14:44:58 -1600.692027 28.461746 BFGS: 6 14:44:58 -1600.230268 28.372735 BFGS: 7 14:44:59 -1599.693491 28.283793 BFGS: 8 14:44:59 -1599.080623 28.195841 BFGS: 9 14:44:59 -1598.422710 28.108282 BFGS: 10 14:44:59 -1597.721819 28.021332 BFGS: 11 14:44:59 -1596.977544 27.935567 BFGS: 12 14:44:59 -1596.212846 27.849695 BFGS: 13 14:44:59 -1595.424347 27.764325 BFGS: 14 14:45:00 -1594.616082 27.679435 BFGS: 15 14:45:00 -1593.790652 27.595066 BFGS: 16 14:45:00 -1592.952779 27.511081 BFGS: 17 14:45:00 -1592.104531 27.427527 BFGS: 18 14:45:00 -1591.248137 27.344400 BFGS: 19 14:45:00 -1590.386211 27.261687 BFGS: 20 14:45:01 -1589.521268 27.179376 BFGS: 21 14:45:01 -1588.655358 27.097460 BFGS: 22 14:45:01 -1587.791420 27.015924 BFGS: 23 14:45:01 -1586.931967 26.934756 BFGS: 24 14:45:01 -1586.071307 26.854101 BFGS: 25 14:45:01 -1585.220881 26.774159 BFGS: 26 14:45:02 -1584.392008 26.693984 BFGS: 27 14:45:02 -1583.578415 26.614070 BFGS: 28 14:45:02 -1582.773939 26.534940 BFGS: 29 14:45:02 -1581.983385 26.455899 BFGS: 30 14:45:02 -1581.206745 26.376950 BFGS: 31 14:45:02 -1580.446430 26.298196 BFGS: 32 14:45:02 -1579.703366 26.219603 BFGS: 33 14:45:03 -1578.977780 26.141087 BFGS: 34 14:45:03 -1578.264970 26.062341 BFGS: 35 14:45:03 -1577.573503 25.983693 BFGS: 36 14:45:03 -1576.878251 25.905434 BFGS: 37 14:45:03 -1576.196055 25.827870 BFGS: 38 14:45:03 -1575.534916 25.749534 BFGS: 39 14:45:03 -1574.881986 25.671367 BFGS: 40 14:45:03 -1574.237458 25.593199 BFGS: 41 14:45:03 -1573.588672 25.515521 BFGS: 42 14:45:03 -1572.964855 25.438116 BFGS: 43 14:45:03 -1572.373854 25.360107 BFGS: 44 14:45:03 -1571.778534 25.282473 BFGS: 45 14:45:03 -1571.211733 25.204593 BFGS: 46 14:45:04 -1570.656872 25.126804 BFGS: 47 14:45:04 -1570.105259 25.049255 BFGS: 48 14:45:04 -1569.569767 24.971623 BFGS: 49 14:45:04 -1569.037280 24.894831 BFGS: 50 14:45:04 -1568.524462 24.817580 BFGS: 51 14:45:04 -1568.018950 24.740468 BFGS: 52 14:45:04 -1567.528501 24.663409 BFGS: 53 14:45:04 -1567.053167 24.586067 BFGS: 54 14:45:04 -1566.571999 24.509346 BFGS: 55 14:45:04 -1566.109760 24.432558 BFGS: 56 14:45:04 -1565.657753 24.355726 BFGS: 57 14:45:04 -1565.224525 24.278680 BFGS: 58 14:45:05 -1564.801363 24.201686 BFGS: 59 14:45:05 -1564.388149 24.124749 BFGS: 60 14:45:05 -1563.980560 24.047942 BFGS: 61 14:45:05 -1563.578320 23.971631 BFGS: 62 14:45:05 -1563.193605 23.894906 BFGS: 63 14:45:05 -1562.817989 23.818238 BFGS: 64 14:45:05 -1562.451516 23.741633 BFGS: 65 14:45:05 -1562.093672 23.665093 BFGS: 66 14:45:05 -1561.740170 23.588843 BFGS: 67 14:45:06 -1561.399147 23.512444 BFGS: 68 14:45:06 -1561.066078 23.436124 BFGS: 69 14:45:06 -1560.736986 23.359886 BFGS: 70 14:45:06 -1560.419511 23.283699 BFGS: 71 14:45:06 -1560.109089 23.207601 BFGS: 72 14:45:06 -1559.806017 23.131594 BFGS: 73 14:45:06 -1559.509839 23.055673 BFGS: 74 14:45:06 -1559.220113 22.979850 BFGS: 75 14:45:06 -1558.936950 22.904114 BFGS: 76 14:45:06 -1558.655477 22.828691 BFGS: 77 14:45:06 -1558.384040 22.753153 BFGS: 78 14:45:06 -1558.047829 22.677717 BFGS: 79 14:45:06 -1557.787018 22.602356 BFGS: 80 14:45:06 -1557.531405 22.527099 BFGS: 81 14:45:06 -1557.280190 22.451957 BFGS: 82 14:45:06 -1557.033791 22.376922 BFGS: 83 14:45:06 -1556.791242 22.302008 BFGS: 84 14:45:06 -1556.552517 22.227219 BFGS: 85 14:45:06 -1556.317379 22.152554 BFGS: 86 14:45:06 -1556.077359 22.078180 BFGS: 87 14:45:07 -1555.848199 22.003770 BFGS: 88 14:45:07 -1555.613653 21.929516 BFGS: 89 14:45:07 -1555.381464 21.856032 BFGS: 90 14:45:07 -1555.155397 21.782302 BFGS: 91 14:45:07 -1554.935432 21.708498 BFGS: 92 14:45:07 -1554.712463 21.635061 BFGS: 93 14:45:07 -1554.494940 21.561572 BFGS: 94 14:45:07 -1554.261624 21.489112 BFGS: 95 14:45:07 -1554.041188 21.415966 BFGS: 96 14:45:07 -1553.825123 21.342967 BFGS: 97 14:45:07 -1553.608971 21.270152 BFGS: 98 14:45:07 -1553.388356 21.197812 BFGS: 99 14:45:07 -1553.171095 21.125367 BFGS: 100 14:45:07 -1552.952799 21.053114 BFGS: 101 14:45:07 -1552.733293 20.981057 BFGS: 102 14:45:07 -1552.512082 20.909207 BFGS: 103 14:45:07 -1552.289164 20.837453 BFGS: 104 14:45:08 -1552.059897 20.766315 BFGS: 105 14:45:08 -1551.828095 20.695204 BFGS: 106 14:45:08 -1551.597753 20.624239 BFGS: 107 14:45:08 -1551.364266 20.553511 BFGS: 108 14:45:08 -1551.127749 20.483018 BFGS: 109 14:45:08 -1550.887520 20.412768 BFGS: 110 14:45:08 -1550.635215 20.342895 BFGS: 111 14:45:08 -1550.382947 20.273254 BFGS: 112 14:45:08 -1550.122313 20.203831 BFGS: 113 14:45:08 -1549.856753 20.134755 BFGS: 114 14:45:08 -1549.594807 20.065773 BFGS: 115 14:45:08 -1549.327699 19.997063 BFGS: 116 14:45:08 -1549.051096 19.928891 BFGS: 117 14:45:09 -1548.764585 19.860855 BFGS: 118 14:45:09 -1548.472379 19.793408 BFGS: 119 14:45:09 -1548.178075 19.725885 BFGS: 120 14:45:09 -1547.881818 19.658556 BFGS: 121 14:45:09 -1547.578740 19.591607 BFGS: 122 14:45:09 -1547.260578 19.524757 BFGS: 123 14:45:09 -1546.943540 19.458276 BFGS: 124 14:45:09 -1546.607100 19.392837 BFGS: 125 14:45:10 -1546.267362 19.327407 BFGS: 126 14:45:10 -1545.919932 19.261887 BFGS: 127 14:45:10 -1545.573220 19.196671 BFGS: 128 14:45:10 -1545.218210 19.131774 BFGS: 129 14:45:10 -1544.855444 19.067199 BFGS: 130 14:45:10 -1544.484153 19.002957 BFGS: 131 14:45:10 -1544.104276 18.939046 BFGS: 132 14:45:10 -1543.699418 18.876044 BFGS: 133 14:45:10 -1543.294076 18.812816 BFGS: 134 14:45:10 -1542.888095 18.749906 BFGS: 135 14:45:10 -1542.472827 18.687350 BFGS: 136 14:45:11 -1542.040168 18.625378 BFGS: 137 14:45:11 -1541.581452 18.564562 BFGS: 138 14:45:11 -1541.138305 18.502995 BFGS: 139 14:45:11 -1540.685511 18.441882 BFGS: 140 14:45:11 -1540.223020 18.381130 BFGS: 141 14:45:11 -1539.746351 18.321032 BFGS: 142 14:45:11 -1539.264201 18.261017 BFGS: 143 14:45:11 -1538.755191 18.202042 BFGS: 144 14:45:11 -1538.244420 18.142746 BFGS: 145 14:45:12 -1537.731599 18.083828 BFGS: 146 14:45:12 -1537.208290 18.025281 BFGS: 147 14:45:12 -1536.674716 17.967106 BFGS: 148 14:45:12 -1536.122286 17.909371 BFGS: 149 14:45:12 -1535.563557 17.852268 BFGS: 150 14:45:12 -1534.979289 17.096734 BFGS: 151 14:45:12 -1534.462896 17.040574 BFGS: 152 14:45:13 -1533.936183 16.984744 BFGS: 153 14:45:13 -1533.391887 16.929367 BFGS: 154 14:45:13 -1532.830676 16.874453 BFGS: 155 14:45:13 -1532.236794 16.820374 BFGS: 156 14:45:13 -1531.643924 16.766345 BFGS: 157 14:45:13 -1531.036191 16.712737 BFGS: 158 14:45:13 -1530.405471 16.659584 BFGS: 159 14:45:14 -1529.771205 17.297785 BFGS: 160 14:45:14 -1529.119242 16.553508 BFGS: 161 14:45:14 -1528.518054 16.500880 BFGS: 162 14:45:14 -1527.899470 17.137216 BFGS: 163 14:45:14 -1527.257134 17.083954 BFGS: 164 14:45:14 -1526.595508 16.345213 BFGS: 165 14:45:14 -1525.973875 16.294307 BFGS: 166 14:45:14 -1525.327295 16.928627 BFGS: 167 14:45:14 -1524.651878 16.192752 BFGS: 168 14:45:15 -1524.011117 16.142511 BFGS: 169 14:45:15 -1523.338131 16.092891 BFGS: 170 14:45:15 -1522.650631 16.043616 BFGS: 171 14:45:15 -1521.933973 15.994876 BFGS: 172 14:45:15 -1521.201331 15.946506 BFGS: 173 14:45:15 -1520.446339 15.898533 BFGS: 174 14:45:15 -1519.682217 15.850706 BFGS: 175 14:45:15 -1518.901143 15.803201 BFGS: 176 14:45:15 -1518.104619 15.756003 BFGS: 177 14:45:15 -1517.294695 16.384564 BFGS: 178 14:45:15 -1516.448332 15.661612 BFGS: 179 14:45:15 -1515.624016 15.615149 BFGS: 180 14:45:15 -1514.799176 15.568609 BFGS: 181 14:45:16 -1513.949531 15.522628 BFGS: 182 14:45:16 -1513.092304 15.476578 BFGS: 183 14:45:16 -1512.220361 15.431023 BFGS: 184 14:45:16 -1511.334226 15.385762 BFGS: 185 14:45:16 -1510.434790 15.340787 BFGS: 186 14:45:16 -1509.522210 15.296092 BFGS: 187 14:45:16 -1508.593113 15.251683 BFGS: 188 14:45:16 -1507.656281 15.207543 BFGS: 189 14:45:16 -1506.703922 15.163668 BFGS: 190 14:45:16 -1505.746187 15.784860 BFGS: 191 14:45:16 -1504.737226 15.076392 BFGS: 192 14:45:16 -1503.776620 15.032723 BFGS: 193 14:45:16 -1502.803175 14.989352 BFGS: 194 14:45:16 -1501.808721 14.946510 BFGS: 195 14:45:16 -1500.810903 14.903749 BFGS: 196 14:45:16 -1499.789112 14.861570 BFGS: 197 14:45:16 -1498.760684 14.819430 BFGS: 198 14:45:16 -1497.730279 14.777539 BFGS: 199 14:45:16 -1496.681290 14.735971 BFGS: 200 14:45:16 -1495.622888 14.694768 BFGS: 201 14:45:16 -1494.559511 14.653975 BFGS: 202 14:45:17 -1493.491433 14.613201 BFGS: 203 14:45:17 -1492.406491 14.572918 BFGS: 204 14:45:17 -1491.321769 14.532707 BFGS: 205 14:45:17 -1490.229259 14.492765 BFGS: 206 14:45:17 -1489.130841 15.105272 BFGS: 207 14:45:17 -1487.994087 14.412733 BFGS: 208 14:45:17 -1486.869671 14.373639 BFGS: 209 14:45:17 -1485.746065 14.984123 BFGS: 210 14:45:17 -1484.589785 14.294337 BFGS: 211 14:45:17 -1483.461439 14.255146 BFGS: 212 14:45:17 -1482.308355 14.864099 BFGS: 213 14:45:17 -1481.128735 14.177173 BFGS: 214 14:45:17 -1479.976972 14.138513 BFGS: 215 14:45:17 -1478.814978 14.100062 BFGS: 216 14:45:17 -1477.643742 14.061890 BFGS: 217 14:45:17 -1476.460081 14.024011 BFGS: 218 14:45:17 -1475.264479 13.986844 BFGS: 219 14:45:17 -1474.062374 13.949790 BFGS: 220 14:45:17 -1472.861847 13.912724 BFGS: 221 14:45:17 -1471.657297 14.516462 BFGS: 222 14:45:17 -1470.400182 13.838946 BFGS: 223 14:45:18 -1469.182625 13.802438 BFGS: 224 14:45:18 -1467.959101 13.766007 BFGS: 225 14:45:18 -1466.734193 14.367125 BFGS: 226 14:45:18 -1465.463792 14.329842 BFGS: 227 14:45:18 -1464.181489 13.657324 BFGS: 228 14:45:18 -1462.940157 13.621674 BFGS: 229 14:45:18 -1461.693731 13.585885 BFGS: 230 14:45:18 -1460.443502 13.550162 BFGS: 231 14:45:19 -1459.185891 13.514604 BFGS: 232 14:45:19 -1457.921623 13.479192 BFGS: 233 14:45:19 -1456.655227 13.443733 BFGS: 234 14:45:19 -1455.395448 13.408306 BFGS: 235 14:45:19 -1454.135606 14.002827 BFGS: 236 14:45:19 -1452.820299 13.337853 BFGS: 237 14:45:19 -1451.534047 13.303641 BFGS: 238 14:45:19 -1450.270726 13.267476 BFGS: 239 14:45:19 -1448.996973 13.231745 BFGS: 240 14:45:19 -1447.721193 13.195906 BFGS: 241 14:45:20 -1446.443040 13.159940 BFGS: 242 14:45:20 -1445.162561 13.123823 BFGS: 243 14:45:20 -1443.870873 13.087801 BFGS: 244 14:45:20 -1442.583963 13.051317 BFGS: 245 14:45:20 -1441.276326 13.014906 BFGS: 246 14:45:20 -1439.980308 12.977956 BFGS: 247 14:45:20 -1438.678363 12.940751 BFGS: 248 14:45:20 -1437.369178 12.903285 BFGS: 249 14:45:20 -1436.051673 12.865550 BFGS: 250 14:45:20 -1434.698735 12.550993 BFGS: 251 14:45:20 -1433.368920 12.512879 BFGS: 252 14:45:20 -1432.032886 12.474332 BFGS: 253 14:45:21 -1430.668235 12.435570 BFGS: 254 14:45:21 -1429.298271 12.396568 BFGS: 255 14:45:21 -1427.906194 12.357518 BFGS: 256 14:45:21 -1426.494925 12.592926 BFGS: 257 14:45:21 -1425.032489 12.286701 BFGS: 258 14:45:21 -1423.562171 12.262787 BFGS: 259 14:45:21 -1422.071785 12.239363 BFGS: 260 14:45:21 -1420.551230 12.216481 BFGS: 261 14:45:21 -1418.998978 12.194114 BFGS: 262 14:45:21 -1417.405410 12.172514 BFGS: 263 14:45:21 -1415.786463 12.424499 BFGS: 264 14:45:21 -1414.116523 12.130342 BFGS: 265 14:45:21 -1412.435177 12.109943 BFGS: 266 14:45:22 -1410.721114 12.090069 BFGS: 267 14:45:22 -1408.974030 12.070665 BFGS: 268 14:45:22 -1407.194133 12.051684 BFGS: 269 14:45:22 -1405.382670 12.304329 BFGS: 270 14:45:22 -1403.518414 12.015002 BFGS: 271 14:45:22 -1401.646253 12.267550 BFGS: 272 14:45:22 -1399.732106 12.249438 BFGS: 273 14:45:22 -1397.781800 11.961963 BFGS: 274 14:45:22 -1395.831249 12.064281 BFGS: 275 14:45:22 -1393.851836 12.363509 BFGS: 276 14:45:22 -1391.842989 12.672751 BFGS: 277 14:45:22 -1389.839842 12.958438 BFGS: 278 14:45:23 -1387.825582 13.239051 BFGS: 279 14:45:23 -1385.796129 13.512397 BFGS: 280 14:45:23 -1383.772196 13.776877 BFGS: 281 14:45:23 -1381.751062 14.031240 BFGS: 282 14:45:23 -1379.709522 14.297358 BFGS: 283 14:45:23 -1377.724181 14.524636 BFGS: 284 14:45:23 -1375.758950 14.740822 BFGS: 285 14:45:23 -1373.808549 14.944210 BFGS: 286 14:45:24 -1371.867986 15.149016 BFGS: 287 14:45:24 -1370.001250 15.310821 BFGS: 288 14:45:24 -1368.149141 15.463399 BFGS: 289 14:45:24 -1366.319633 15.605842 BFGS: 290 14:45:24 -1364.511717 15.738276 BFGS: 291 14:45:24 -1362.732886 15.861051 BFGS: 292 14:45:24 -1360.965753 15.974765 BFGS: 293 14:45:24 -1359.226476 16.080015 BFGS: 294 14:45:25 -1357.505440 16.177376 BFGS: 295 14:45:25 -1355.802234 16.267387 BFGS: 296 14:45:25 -1354.117100 16.350541 BFGS: 297 14:45:25 -1352.438284 16.429315 BFGS: 298 14:45:25 -1350.829898 16.476257 BFGS: 299 14:45:25 -1349.234989 16.523613 BFGS: 300 14:45:25 -1347.641319 16.569484 BFGS: 301 14:45:25 -1346.113705 16.588281 BFGS: 302 14:45:26 -1344.590570 16.609580 BFGS: 303 14:45:26 -1343.065083 16.629813 BFGS: 304 14:45:26 -1341.552154 16.649822 BFGS: 305 14:45:26 -1340.102117 16.645524 BFGS: 306 14:45:26 -1338.658750 16.644892 BFGS: 307 14:45:26 -1337.206373 16.645983 BFGS: 308 14:45:27 -1335.805858 16.625932 BFGS: 309 14:45:27 -1334.418167 16.610192 BFGS: 310 14:45:27 -1333.008660 16.597793 BFGS: 311 14:45:27 -1331.665635 16.565990 BFGS: 312 14:45:27 -1330.315782 16.539284 BFGS: 313 14:45:27 -1328.976032 16.515231 BFGS: 314 14:45:28 -1327.646677 16.493290 BFGS: 315 14:45:28 -1326.295100 16.471831 BFGS: 316 14:45:28 -1324.955499 16.451444 BFGS: 317 14:45:28 -1323.599668 16.433590 BFGS: 318 14:45:28 -1322.308767 16.398036 BFGS: 319 14:45:28 -1321.019891 16.367086 BFGS: 320 14:45:28 -1319.711209 16.341065 BFGS: 321 14:45:28 -1318.457503 16.299220 BFGS: 322 14:45:28 -1317.203263 16.262422 BFGS: 323 14:45:29 -1315.949037 16.228812 BFGS: 324 14:45:29 -1314.691072 16.197571 BFGS: 325 14:45:29 -1313.437895 16.168263 BFGS: 326 14:45:29 -1312.185602 16.140669 BFGS: 327 14:45:29 -1310.934607 16.114631 BFGS: 328 14:45:29 -1309.678140 16.090020 BFGS: 329 14:45:29 -1308.410132 16.068731 BFGS: 330 14:45:29 -1307.196553 16.033135 BFGS: 331 14:45:29 -1305.983003 16.001507 BFGS: 332 14:45:29 -1304.766101 15.972511 BFGS: 333 14:45:29 -1303.545969 15.945545 BFGS: 334 14:45:29 -1302.333054 15.920500 BFGS: 335 14:45:29 -1301.123816 15.896767 BFGS: 336 14:45:29 -1299.916444 15.874403 BFGS: 337 14:45:30 -1298.710942 15.853283 BFGS: 338 14:45:30 -1297.507539 15.833315 BFGS: 339 14:45:30 -1296.308129 15.814412 BFGS: 340 14:45:30 -1295.090654 15.798506 BFGS: 341 14:45:30 -1293.876637 15.785156 BFGS: 342 14:45:30 -1292.664427 15.773064 BFGS: 343 14:45:30 -1291.500152 15.746774 BFGS: 344 14:45:30 -1290.315026 15.724670 BFGS: 345 14:45:30 -1289.183073 15.691077 BFGS: 346 14:45:30 -1288.061544 15.660539 BFGS: 347 14:45:31 -1286.909375 15.634887 BFGS: 348 14:45:31 -1285.818003 15.598426 BFGS: 349 14:45:31 -1284.735041 15.565078 BFGS: 350 14:45:31 -1283.644335 15.533977 BFGS: 351 14:45:31 -1282.554907 15.504786 BFGS: 352 14:45:31 -1281.468202 15.477225 BFGS: 353 14:45:31 -1280.360794 15.453699 BFGS: 354 14:45:31 -1279.313808 15.419665 BFGS: 355 14:45:31 -1278.259693 15.387876 BFGS: 356 14:45:31 -1277.207182 15.357863 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0.000000 BFGS: 9888 14:50:05 -826.283653 0.000000 BFGS: 9889 14:50:05 -826.283653 0.000000 BFGS: 9890 14:50:05 -826.283653 0.000000 BFGS: 9891 14:50:05 -826.283653 0.000000 BFGS: 9892 14:50:05 -826.283653 0.000000 BFGS: 9893 14:50:05 -826.283653 0.000000 BFGS: 9894 14:50:05 -826.283653 0.000000 BFGS: 9895 14:50:05 -826.283653 0.000000 BFGS: 9896 14:50:05 -826.283653 0.000000 BFGS: 9897 14:50:05 -826.283654 0.000000 BFGS: 9898 14:50:05 -826.283653 0.000000 BFGS: 9899 14:50:05 -826.283653 0.000000 BFGS: 9900 14:50:05 -826.283653 0.000000 BFGS: 9901 14:50:05 -826.283653 0.000000 BFGS: 9902 14:50:05 -826.283653 0.000000 BFGS: 9903 14:50:05 -826.283653 0.000000 BFGS: 9904 14:50:05 -826.283653 0.000000 BFGS: 9905 14:50:06 -826.283653 0.000000 BFGS: 9906 14:50:06 -826.283653 0.000000 BFGS: 9907 14:50:06 -826.283653 0.000000 BFGS: 9908 14:50:06 -826.283652 0.000000 BFGS: 9909 14:50:06 -826.283653 0.000000 BFGS: 9910 14:50:06 -826.283653 0.000000 BFGS: 9911 14:50:06 -826.283653 0.000000 BFGS: 9912 14:50:06 -826.283653 0.000000 BFGS: 9913 14:50:06 -826.283653 0.000000 BFGS: 9914 14:50:06 -826.283653 0.000000 BFGS: 9915 14:50:06 -826.283653 0.000000 BFGS: 9916 14:50:06 -826.283653 0.000000 BFGS: 9917 14:50:06 -826.283654 0.000000 BFGS: 9918 14:50:06 -826.283653 0.000000 BFGS: 9919 14:50:06 -826.283653 0.000000 BFGS: 9920 14:50:06 -826.283653 0.000000 BFGS: 9921 14:50:06 -826.283653 0.000000 BFGS: 9922 14:50:06 -826.283653 0.000000 BFGS: 9923 14:50:06 -826.283653 0.000000 BFGS: 9924 14:50:06 -826.283653 0.000000 BFGS: 9925 14:50:06 -826.283653 0.000000 BFGS: 9926 14:50:06 -826.283653 0.000000 BFGS: 9927 14:50:06 -826.283653 0.000000 BFGS: 9928 14:50:06 -826.283653 0.000000 BFGS: 9929 14:50:06 -826.283653 0.000000 BFGS: 9930 14:50:06 -826.283653 0.000000 BFGS: 9931 14:50:06 -826.283653 0.000000 BFGS: 9932 14:50:06 -826.283653 0.000000 BFGS: 9933 14:50:06 -826.283653 0.000000 BFGS: 9934 14:50:06 -826.283653 0.000000 BFGS: 9935 14:50:06 -826.283653 0.000000 BFGS: 9936 14:50:06 -826.283653 0.000000 BFGS: 9937 14:50:06 -826.283653 0.000000 BFGS: 9938 14:50:06 -826.283654 0.000000 BFGS: 9939 14:50:06 -826.283653 0.000000 BFGS: 9940 14:50:06 -826.283653 0.000000 BFGS: 9941 14:50:06 -826.283653 0.000000 BFGS: 9942 14:50:06 -826.283653 0.000000 BFGS: 9943 14:50:06 -826.283653 0.000000 BFGS: 9944 14:50:07 -826.283653 0.000000 BFGS: 9945 14:50:07 -826.283652 0.000000 BFGS: 9946 14:50:07 -826.283653 0.000000 BFGS: 9947 14:50:07 -826.283653 0.000000 BFGS: 9948 14:50:07 -826.283653 0.000000 BFGS: 9949 14:50:07 -826.283653 0.000000 BFGS: 9950 14:50:07 -826.283653 0.000000 BFGS: 9951 14:50:07 -826.283653 0.000000 BFGS: 9952 14:50:07 -826.283653 0.000000 BFGS: 9953 14:50:07 -826.283653 0.000000 BFGS: 9954 14:50:07 -826.283653 0.000000 BFGS: 9955 14:50:07 -826.283653 0.000000 BFGS: 9956 14:50:07 -826.283653 0.000000 BFGS: 9957 14:50:07 -826.283654 0.000000 BFGS: 9958 14:50:07 -826.283653 0.000000 BFGS: 9959 14:50:07 -826.283653 0.000000 BFGS: 9960 14:50:07 -826.283653 0.000000 BFGS: 9961 14:50:07 -826.283653 0.000000 BFGS: 9962 14:50:07 -826.283653 0.000000 BFGS: 9963 14:50:07 -826.283653 0.000000 BFGS: 9964 14:50:07 -826.283653 0.000000 BFGS: 9965 14:50:07 -826.283653 0.000000 BFGS: 9966 14:50:07 -826.283653 0.000000 BFGS: 9967 14:50:07 -826.283653 0.000000 BFGS: 9968 14:50:07 -826.283653 0.000000 BFGS: 9969 14:50:07 -826.283653 0.000000 BFGS: 9970 14:50:07 -826.283653 0.000000 BFGS: 9971 14:50:07 -826.283653 0.000000 BFGS: 9972 14:50:07 -826.283653 0.000000 BFGS: 9973 14:50:07 -826.283653 0.000000 BFGS: 9974 14:50:07 -826.283653 0.000000 BFGS: 9975 14:50:07 -826.283653 0.000000 BFGS: 9976 14:50:07 -826.283653 0.000000 BFGS: 9977 14:50:07 -826.283654 0.000000 BFGS: 9978 14:50:07 -826.283653 0.000000 BFGS: 9979 14:50:07 -826.283653 0.000000 BFGS: 9980 14:50:07 -826.283653 0.000000 BFGS: 9981 14:50:07 -826.283653 0.000000 BFGS: 9982 14:50:07 -826.283653 0.000000 BFGS: 9983 14:50:08 -826.283653 0.000000 BFGS: 9984 14:50:08 -826.283653 0.000000 BFGS: 9985 14:50:08 -826.283653 0.000000 BFGS: 9986 14:50:08 -826.283653 0.000000 BFGS: 9987 14:50:08 -826.283653 0.000000 BFGS: 9988 14:50:08 -826.283653 0.000000 BFGS: 9989 14:50:08 -826.283653 0.000000 BFGS: 9990 14:50:08 -826.283653 0.000000 BFGS: 9991 14:50:08 -826.283653 0.000000 BFGS: 9992 14:50:08 -826.283652 0.000000 BFGS: 9993 14:50:08 -826.283653 0.000000 BFGS: 9994 14:50:08 -826.283653 0.000000 BFGS: 9995 14:50:08 -826.283653 0.000000 BFGS: 9996 14:50:08 -826.283654 0.000000 BFGS: 9997 14:50:08 -826.283653 0.000000 BFGS: 9998 14:50:08 -826.283653 0.000000 BFGS: 9999 14:50:08 -826.283653 0.000000 BFGS: 10000 14:50:08 -826.283653 0.000000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.3438954951510707e-08 eV/Angstrom Maximum stress component: 5.2378694372465394e-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'] basis = [[2.28495792e-31 2.69491577e-28 4.09935061e-01] [7.13463542e-29 0.00000000e+00 9.09935061e-01] [1.27839447e-28 0.00000000e+00 5.90064939e-01] [0.00000000e+00 0.00000000e+00 9.00649392e-02] [3.33333333e-01 6.66666667e-01 5.37860408e-01] [6.66666667e-01 3.33333333e-01 3.78604080e-02] [6.66666667e-01 3.33333333e-01 4.62139592e-01] [3.33333333e-01 6.66666667e-01 9.62139592e-01] [5.76456945e-01 1.52913889e-01 2.50000000e-01] [8.47086111e-01 4.23543055e-01 2.50000000e-01] [5.76456945e-01 4.23543055e-01 2.50000000e-01] [4.23543055e-01 8.47086111e-01 7.50000000e-01] [1.52913889e-01 5.76456945e-01 7.50000000e-01] [4.23543055e-01 5.76456945e-01 7.50000000e-01] [8.90994876e-01 7.81989752e-01 2.50000000e-01] [2.18010248e-01 1.09005124e-01 2.50000000e-01] [8.90994876e-01 1.09005124e-01 2.50000000e-01] [1.09005124e-01 2.18010248e-01 7.50000000e-01] [7.81989752e-01 8.90994876e-01 7.50000000e-01] [1.09005124e-01 8.90994876e-01 7.50000000e-01] [5.77943155e-01 1.55886309e-01 6.47935520e-01] [8.44113691e-01 4.22056845e-01 6.47935520e-01] [5.77943155e-01 4.22056845e-01 6.47935520e-01] [4.22056845e-01 8.44113691e-01 1.47935520e-01] [1.55886309e-01 5.77943155e-01 1.47935520e-01] [4.22056845e-01 5.77943155e-01 1.47935520e-01] [1.55886309e-01 5.77943155e-01 3.52064480e-01] [4.22056845e-01 8.44113691e-01 3.52064480e-01] [4.22056845e-01 5.77943155e-01 3.52064480e-01] [8.44113691e-01 4.22056845e-01 8.52064480e-01] [5.77943155e-01 1.55886309e-01 8.52064480e-01] [5.77943155e-01 4.22056845e-01 8.52064480e-01] [8.49815818e-01 6.99631635e-01 8.66846316e-01] [3.00368365e-01 1.50184182e-01 8.66846316e-01] [8.49815818e-01 1.50184182e-01 8.66846316e-01] [1.50184182e-01 3.00368365e-01 3.66846316e-01] [6.99631635e-01 8.49815818e-01 3.66846316e-01] [1.50184182e-01 8.49815818e-01 3.66846316e-01] [6.99631635e-01 8.49815818e-01 1.33153684e-01] [1.50184182e-01 3.00368365e-01 1.33153684e-01] [1.50184182e-01 8.49815818e-01 1.33153684e-01] [3.00368365e-01 1.50184182e-01 6.33153684e-01] [8.49815818e-01 6.99631635e-01 6.33153684e-01] [8.49815818e-01 1.50184182e-01 6.33153684e-01] [3.88806140e-01 7.76807485e-02 8.54398372e-02] [9.22319251e-01 3.11125391e-01 8.54398372e-02] [6.88874609e-01 6.11193860e-01 8.54398372e-02] [6.11193860e-01 9.22319251e-01 5.85439837e-01] [7.76807485e-02 6.88874609e-01 5.85439837e-01] [3.11125391e-01 3.88806140e-01 5.85439837e-01] [7.76807485e-02 3.88806140e-01 9.14560163e-01] [3.11125391e-01 9.22319251e-01 9.14560163e-01] [6.11193860e-01 6.88874609e-01 9.14560163e-01] [9.22319251e-01 6.11193860e-01 4.14560163e-01] [6.88874609e-01 7.76807485e-02 4.14560163e-01] [3.88806140e-01 3.11125391e-01 4.14560163e-01] [6.11193860e-01 9.22319251e-01 9.14560163e-01] [7.76807485e-02 6.88874609e-01 9.14560163e-01] [3.11125391e-01 3.88806140e-01 9.14560163e-01] [3.88806140e-01 7.76807485e-02 4.14560163e-01] [9.22319251e-01 3.11125391e-01 4.14560163e-01] [6.88874609e-01 6.11193860e-01 4.14560163e-01] [9.22319251e-01 6.11193860e-01 8.54398372e-02] [6.88874609e-01 7.76807485e-02 8.54398372e-02] [3.88806140e-01 3.11125391e-01 8.54398372e-02] [7.76807485e-02 3.88806140e-01 5.85439837e-01] [3.11125391e-01 9.22319251e-01 5.85439837e-01] [6.11193860e-01 6.88874609e-01 5.85439837e-01]] cellpar = Cell([[25.412127690845317, 1.2484312669304487e-16, 1.0912607439777948e-35], [-12.706063845422658, 22.007548144486012, 3.326952220975771e-36], [5.0922478642598535e-36, 2.331879903010578e-35, 28.569937406568968]]) forces = [[-4.48435613e-22 1.94178316e-22 2.72938012e-09] [ 4.90476451e-22 -7.28168686e-23 2.72938012e-09] [ 1.61333424e-39 -1.94178316e-22 -2.72938012e-09] [-4.90476451e-22 7.28168686e-23 -2.72938012e-09] [ 1.12108903e-22 -1.45633737e-22 -2.16289125e-08] [ 1.40136129e-22 6.88434440e-40 -2.16289125e-08] [ 5.60544516e-23 -4.85445791e-23 2.16289125e-08] [ 8.40816774e-23 -9.70891582e-23 2.16289125e-08] [ 5.88667775e-22 3.14843818e-09 -2.52079982e-22] [-2.72662745e-09 -1.57421909e-09 -3.78119973e-22] [ 2.72662745e-09 -1.57421909e-09 1.26039991e-22] [-3.08499238e-22 -3.14843818e-09 2.52079982e-22] [ 2.72662745e-09 1.57421909e-09 3.78119973e-22] [-2.72662745e-09 1.57421909e-09 -1.26039991e-22] [-9.10884790e-22 -1.03898263e-12 -7.56239946e-22] [ 8.99785355e-13 5.19491318e-13 1.00831993e-21] [-8.99785356e-13 5.19491318e-13 7.56239946e-22] [ 1.40136054e-23 1.03898263e-12 7.56239946e-22] [-8.99785357e-13 -5.19491316e-13 -1.00831993e-21] [ 8.99785356e-13 -5.19491318e-13 -7.56239946e-22] [ 8.95995160e-22 -2.34389550e-08 5.65884929e-09] [ 2.02987304e-08 1.17194775e-08 5.65884929e-09] [-2.02987304e-08 1.17194775e-08 5.65884929e-09] [ 1.68199420e-21 2.34389550e-08 5.65884929e-09] [-2.02987304e-08 -1.17194775e-08 5.65884929e-09] [ 2.02987304e-08 -1.17194775e-08 5.65884929e-09] [-2.02987304e-08 -1.17194775e-08 -5.65884929e-09] [-4.49317629e-22 2.34389550e-08 -5.65884929e-09] [ 2.02987304e-08 -1.17194775e-08 -5.65884929e-09] [ 2.02987304e-08 1.17194775e-08 -5.65884929e-09] [-1.23531029e-21 -2.34389550e-08 -5.65884929e-09] [-2.02987304e-08 1.17194775e-08 -5.65884929e-09] [-5.11496676e-22 3.35978080e-11 -1.33206079e-10] [-2.90965552e-11 -1.67989040e-11 -1.33206079e-10] [ 2.90965552e-11 -1.67989040e-11 -1.33206079e-10] [ 9.20757356e-23 -3.35978080e-11 -1.33206079e-10] [ 2.90965552e-11 1.67989040e-11 -1.33206079e-10] [-2.90965552e-11 1.67989040e-11 -1.33206079e-10] [ 2.90965552e-11 1.67989040e-11 1.33206079e-10] [-1.61159490e-22 -3.35978080e-11 1.33206079e-10] [-2.90965552e-11 1.67989040e-11 1.33206079e-10] [-2.90965552e-11 -1.67989040e-11 1.33206079e-10] [-9.20757356e-23 3.35978080e-11 1.33206079e-10] [ 2.90965552e-11 -1.67989040e-11 1.33206079e-10] [-1.20469678e-09 -5.15047656e-10 -1.78471629e-09] [ 1.04839275e-09 -7.85774191e-10 -1.78471629e-09] [ 1.56304038e-10 1.30082185e-09 -1.78471629e-09] [ 1.20469678e-09 5.15047656e-10 -1.78471629e-09] [-1.04839275e-09 7.85774191e-10 -1.78471629e-09] [-1.56304038e-10 -1.30082185e-09 -1.78471629e-09] [ 1.56304038e-10 -1.30082185e-09 1.78471629e-09] [-1.20469678e-09 5.15047656e-10 1.78471629e-09] [ 1.04839275e-09 7.85774191e-10 1.78471629e-09] [-1.56304038e-10 1.30082185e-09 1.78471629e-09] [ 1.20469678e-09 -5.15047656e-10 1.78471629e-09] [-1.04839275e-09 -7.85774191e-10 1.78471629e-09] [ 1.20469678e-09 5.15047656e-10 1.78471629e-09] [-1.04839275e-09 7.85774191e-10 1.78471629e-09] [-1.56304038e-10 -1.30082185e-09 1.78471629e-09] [-1.20469678e-09 -5.15047656e-10 1.78471629e-09] [ 1.04839275e-09 -7.85774191e-10 1.78471629e-09] [ 1.56304038e-10 1.30082185e-09 1.78471629e-09] [-1.56304038e-10 1.30082185e-09 -1.78471629e-09] [ 1.20469678e-09 -5.15047656e-10 -1.78471629e-09] [-1.04839275e-09 -7.85774191e-10 -1.78471629e-09] [ 1.56304038e-10 -1.30082185e-09 -1.78471629e-09] [-1.20469678e-09 5.15047656e-10 -1.78471629e-09] [ 1.04839275e-09 7.85774191e-10 -1.78471629e-09]] stress = [-3.92756235e-11 -3.92756235e-11 5.23786944e-11 -1.28475241e-30 -7.41752149e-31 -2.33682516e-25] energy per atom = -12.151230190516305 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0