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 15:38:35 -1599.115825 28.9367 BFGS: 1 15:38:35 -1600.573127 28.8349 BFGS: 2 15:38:36 -1601.099874 28.7383 BFGS: 3 15:38:36 -1601.188904 28.6445 BFGS: 4 15:38:36 -1601.023804 28.5525 BFGS: 5 15:38:36 -1600.692027 28.4617 BFGS: 6 15:38:36 -1600.230268 28.3727 BFGS: 7 15:38:36 -1599.693491 28.2838 BFGS: 8 15:38:36 -1599.080623 28.1958 BFGS: 9 15:38:36 -1598.422710 28.1083 BFGS: 10 15:38:36 -1597.721819 28.0213 BFGS: 11 15:38:36 -1596.977544 27.9356 BFGS: 12 15:38:36 -1596.212846 27.8497 BFGS: 13 15:38:36 -1595.424347 27.7643 BFGS: 14 15:38:36 -1594.616082 27.6794 BFGS: 15 15:38:36 -1593.790652 27.5951 BFGS: 16 15:38:36 -1592.952779 27.5111 BFGS: 17 15:38:36 -1592.104531 27.4275 BFGS: 18 15:38:36 -1591.248137 27.3444 BFGS: 19 15:38:36 -1590.386211 27.2617 BFGS: 20 15:38:37 -1589.521268 27.1794 BFGS: 21 15:38:37 -1588.655358 27.0975 BFGS: 22 15:38:37 -1587.791420 27.0159 BFGS: 23 15:38:37 -1586.931967 26.9348 BFGS: 24 15:38:37 -1586.071307 26.8541 BFGS: 25 15:38:37 -1585.220881 26.7742 BFGS: 26 15:38:37 -1584.392008 26.6940 BFGS: 27 15:38:37 -1583.578415 26.6141 BFGS: 28 15:38:37 -1582.773939 26.5349 BFGS: 29 15:38:37 -1581.983385 26.4559 BFGS: 30 15:38:37 -1581.206745 26.3770 BFGS: 31 15:38:37 -1580.446430 26.2982 BFGS: 32 15:38:37 -1579.703366 26.2196 BFGS: 33 15:38:37 -1578.977780 26.1411 BFGS: 34 15:38:37 -1578.264970 26.0623 BFGS: 35 15:38:37 -1577.573503 25.9837 BFGS: 36 15:38:37 -1576.878251 25.9054 BFGS: 37 15:38:37 -1576.196055 25.8279 BFGS: 38 15:38:37 -1575.534916 25.7495 BFGS: 39 15:38:37 -1574.881986 25.6714 BFGS: 40 15:38:38 -1574.237458 25.5932 BFGS: 41 15:38:38 -1573.588672 25.5155 BFGS: 42 15:38:38 -1572.964855 25.4381 BFGS: 43 15:38:38 -1572.373854 25.3601 BFGS: 44 15:38:38 -1571.778534 25.2825 BFGS: 45 15:38:38 -1571.211733 25.2046 BFGS: 46 15:38:38 -1570.656872 25.1268 BFGS: 47 15:38:38 -1570.105259 25.0493 BFGS: 48 15:38:38 -1569.569767 24.9716 BFGS: 49 15:38:38 -1569.037280 24.8948 BFGS: 50 15:38:38 -1568.524462 24.8176 BFGS: 51 15:38:38 -1568.018950 24.7405 BFGS: 52 15:38:38 -1567.528501 24.6634 BFGS: 53 15:38:38 -1567.053167 24.5861 BFGS: 54 15:38:38 -1566.571999 24.5093 BFGS: 55 15:38:38 -1566.109760 24.4326 BFGS: 56 15:38:38 -1565.657753 24.3557 BFGS: 57 15:38:38 -1565.224525 24.2787 BFGS: 58 15:38:38 -1564.801363 24.2017 BFGS: 59 15:38:39 -1564.388149 24.1247 BFGS: 60 15:38:39 -1563.980560 24.0479 BFGS: 61 15:38:39 -1563.578320 23.9716 BFGS: 62 15:38:39 -1563.193605 23.8949 BFGS: 63 15:38:39 -1562.817989 23.8182 BFGS: 64 15:38:39 -1562.451516 23.7416 BFGS: 65 15:38:39 -1562.093672 23.6651 BFGS: 66 15:38:39 -1561.740170 23.5888 BFGS: 67 15:38:39 -1561.399147 23.5124 BFGS: 68 15:38:40 -1561.066080 23.4361 BFGS: 69 15:38:40 -1560.736984 23.3599 BFGS: 70 15:38:40 -1560.419511 23.2837 BFGS: 71 15:38:40 -1560.109089 23.2076 BFGS: 72 15:38:40 -1559.806017 23.1316 BFGS: 73 15:38:40 -1559.509839 23.0557 BFGS: 74 15:38:40 -1559.220113 22.9798 BFGS: 75 15:38:41 -1558.936950 22.9041 BFGS: 76 15:38:41 -1558.655484 22.8287 BFGS: 77 15:38:41 -1558.384041 22.7532 BFGS: 78 15:38:41 -1558.047829 22.6777 BFGS: 79 15:38:42 -1557.787019 22.6024 BFGS: 80 15:38:42 -1557.531400 22.5271 BFGS: 81 15:38:42 -1557.280197 22.4520 BFGS: 82 15:38:42 -1557.033797 22.3769 BFGS: 83 15:38:42 -1556.791243 22.3020 BFGS: 84 15:38:42 -1556.552524 22.2272 BFGS: 85 15:38:43 -1556.317391 22.1526 BFGS: 86 15:38:43 -1556.077359 22.0782 BFGS: 87 15:38:43 -1555.848200 22.0038 BFGS: 88 15:38:43 -1555.613654 21.9295 BFGS: 89 15:38:43 -1555.381464 21.8560 BFGS: 90 15:38:43 -1555.155399 21.7823 BFGS: 91 15:38:44 -1554.935431 21.7085 BFGS: 92 15:38:44 -1554.712462 21.6351 BFGS: 93 15:38:44 -1554.494940 21.5616 BFGS: 94 15:38:44 -1554.261624 21.4891 BFGS: 95 15:38:45 -1554.041188 21.4160 BFGS: 96 15:38:45 -1553.825123 21.3430 BFGS: 97 15:38:45 -1553.608979 21.2702 BFGS: 98 15:38:45 -1553.388367 21.1978 BFGS: 99 15:38:45 -1553.171095 21.1254 BFGS: 100 15:38:45 -1552.952799 21.0531 BFGS: 101 15:38:46 -1552.733296 20.9811 BFGS: 102 15:38:46 -1552.512085 20.9092 BFGS: 103 15:38:46 -1552.289164 20.8375 BFGS: 104 15:38:46 -1552.059897 20.7663 BFGS: 105 15:38:46 -1551.828095 20.6952 BFGS: 106 15:38:46 -1551.597747 20.6242 BFGS: 107 15:38:46 -1551.364269 20.5535 BFGS: 108 15:38:47 -1551.127749 20.4830 BFGS: 109 15:38:47 -1550.887521 20.4128 BFGS: 110 15:38:47 -1550.635215 20.3429 BFGS: 111 15:38:47 -1550.382942 20.2733 BFGS: 112 15:38:47 -1550.122316 20.2038 BFGS: 113 15:38:47 -1549.856760 20.1348 BFGS: 114 15:38:48 -1549.594807 20.0658 BFGS: 115 15:38:48 -1549.327699 19.9971 BFGS: 116 15:38:48 -1549.051091 19.9289 BFGS: 117 15:38:48 -1548.764564 19.8610 BFGS: 118 15:38:48 -1548.472369 19.7934 BFGS: 119 15:38:48 -1548.178051 19.7259 BFGS: 120 15:38:48 -1547.881802 19.6586 BFGS: 121 15:38:49 -1547.578732 19.5915 BFGS: 122 15:38:49 -1547.260572 19.5248 BFGS: 123 15:38:49 -1546.943551 19.4583 BFGS: 124 15:38:49 -1546.607101 19.3928 BFGS: 125 15:38:49 -1546.267354 19.3274 BFGS: 126 15:38:49 -1545.919940 19.2619 BFGS: 127 15:38:49 -1545.573229 19.1967 BFGS: 128 15:38:49 -1545.218212 19.1318 BFGS: 129 15:38:49 -1544.855446 19.0672 BFGS: 130 15:38:49 -1544.484152 19.0030 BFGS: 131 15:38:49 -1544.104290 18.9390 BFGS: 132 15:38:49 -1543.699422 18.8760 BFGS: 133 15:38:50 -1543.294076 18.8128 BFGS: 134 15:38:50 -1542.888096 18.7499 BFGS: 135 15:38:50 -1542.472825 18.6873 BFGS: 136 15:38:50 -1542.040166 18.6254 BFGS: 137 15:38:50 -1541.581456 18.5645 BFGS: 138 15:38:50 -1541.138315 18.5030 BFGS: 139 15:38:50 -1540.685523 18.4419 BFGS: 140 15:38:50 -1540.223032 18.3811 BFGS: 141 15:38:50 -1539.746352 18.3210 BFGS: 142 15:38:50 -1539.264201 18.2611 BFGS: 143 15:38:50 -1538.755183 18.2020 BFGS: 144 15:38:50 -1538.244415 18.1427 BFGS: 145 15:38:50 -1537.731603 18.0838 BFGS: 146 15:38:50 -1537.208301 18.0253 BFGS: 147 15:38:50 -1536.674722 17.9671 BFGS: 148 15:38:50 -1536.122291 17.9095 BFGS: 149 15:38:50 -1535.563547 17.8523 BFGS: 150 15:38:50 -1534.979285 17.0967 BFGS: 151 15:38:50 -1534.462878 17.0406 BFGS: 152 15:38:50 -1533.936168 16.9847 BFGS: 153 15:38:50 -1533.391882 16.9294 BFGS: 154 15:38:50 -1532.830671 16.8745 BFGS: 155 15:38:50 -1532.236777 16.8204 BFGS: 156 15:38:51 -1531.643916 16.7663 BFGS: 157 15:38:51 -1531.036179 16.7127 BFGS: 158 15:38:51 -1530.405474 16.6596 BFGS: 159 15:38:51 -1529.768981 16.6070 BFGS: 160 15:38:51 -1529.114594 16.5544 BFGS: 161 15:38:51 -1528.450716 16.5024 BFGS: 162 15:38:51 -1527.773791 16.4507 BFGS: 163 15:38:51 -1527.083875 16.3994 BFGS: 164 15:38:51 -1526.381000 16.3485 BFGS: 165 15:38:51 -1525.665591 16.2979 BFGS: 166 15:38:51 -1524.933811 16.2477 BFGS: 167 15:38:51 -1524.193681 16.1978 BFGS: 168 15:38:51 -1523.441494 16.1483 BFGS: 169 15:38:51 -1522.662932 16.7817 BFGS: 170 15:38:51 -1521.879846 16.0495 BFGS: 171 15:38:51 -1521.146930 16.0002 BFGS: 172 15:38:51 -1520.396587 15.9516 BFGS: 173 15:38:51 -1519.621134 15.9035 BFGS: 174 15:38:51 -1518.833561 15.8558 BFGS: 175 15:38:51 -1518.035034 15.8083 BFGS: 176 15:38:51 -1517.221653 15.7612 BFGS: 177 15:38:51 -1516.385536 15.7144 BFGS: 178 15:38:52 -1515.552173 15.6679 BFGS: 179 15:38:52 -1514.680872 15.6224 BFGS: 180 15:38:52 -1513.804625 15.5766 BFGS: 181 15:38:52 -1512.924195 15.5310 BFGS: 182 15:38:52 -1512.031413 15.4858 BFGS: 183 15:38:52 -1511.126741 15.4408 BFGS: 184 15:38:52 -1510.210237 15.3961 BFGS: 185 15:38:52 -1509.282571 15.3518 BFGS: 186 15:38:52 -1508.339620 15.3079 BFGS: 187 15:38:52 -1507.385705 15.2641 BFGS: 188 15:38:52 -1506.425555 15.2206 BFGS: 189 15:38:52 -1505.454985 15.1773 BFGS: 190 15:38:52 -1504.470063 15.1344 BFGS: 191 15:38:52 -1503.479368 15.0917 BFGS: 192 15:38:52 -1502.466829 15.0497 BFGS: 193 15:38:52 -1501.449024 15.0078 BFGS: 194 15:38:52 -1500.430444 14.9659 BFGS: 195 15:38:52 -1499.402983 14.9243 BFGS: 196 15:38:52 -1498.350072 14.8833 BFGS: 197 15:38:52 -1497.301257 14.8424 BFGS: 198 15:38:52 -1496.240274 14.8017 BFGS: 199 15:38:52 -1495.179764 14.7612 BFGS: 200 15:38:52 -1494.111345 14.7209 BFGS: 201 15:38:52 -1493.027494 14.6810 BFGS: 202 15:38:52 -1491.947011 15.2972 BFGS: 203 15:38:52 -1490.830027 14.6007 BFGS: 204 15:38:52 -1489.756265 14.5606 BFGS: 205 15:38:53 -1488.672541 14.5210 BFGS: 206 15:38:53 -1487.579566 14.4817 BFGS: 207 15:38:53 -1486.469905 14.4431 BFGS: 208 15:38:53 -1485.352051 14.4049 BFGS: 209 15:38:53 -1484.226965 14.3668 BFGS: 210 15:38:53 -1483.095313 14.3287 BFGS: 211 15:38:53 -1481.965984 14.2908 BFGS: 212 15:38:53 -1480.814458 14.2535 BFGS: 213 15:38:53 -1479.668778 14.8640 BFGS: 214 15:38:53 -1478.493763 14.1782 BFGS: 215 15:38:53 -1477.355991 14.1407 BFGS: 216 15:38:53 -1476.212045 14.1035 BFGS: 217 15:38:53 -1475.062285 14.0666 BFGS: 218 15:38:53 -1473.899395 14.0304 BFGS: 219 15:38:53 -1472.736761 13.9939 BFGS: 220 15:38:53 -1471.574931 13.9577 BFGS: 221 15:38:53 -1470.412360 14.5636 BFGS: 222 15:38:53 -1469.206470 13.8851 BFGS: 223 15:38:53 -1468.041246 13.8490 BFGS: 224 15:38:53 -1466.862242 13.8131 BFGS: 225 15:38:53 -1465.690628 13.7773 BFGS: 226 15:38:54 -1464.516819 13.7417 BFGS: 227 15:38:54 -1463.341700 13.7061 BFGS: 228 15:38:54 -1462.165502 13.6706 BFGS: 229 15:38:54 -1460.988989 13.6352 BFGS: 230 15:38:54 -1459.812854 13.5998 BFGS: 231 15:38:54 -1458.636931 13.5644 BFGS: 232 15:38:54 -1457.437007 13.5298 BFGS: 233 15:38:54 -1456.254937 13.4943 BFGS: 234 15:38:54 -1455.090728 13.4583 BFGS: 235 15:38:54 -1453.921519 14.0544 BFGS: 236 15:38:54 -1452.692013 13.3865 BFGS: 237 15:38:54 -1451.517766 13.3504 BFGS: 238 15:38:54 -1450.342255 13.3140 BFGS: 239 15:38:54 -1449.148674 13.2783 BFGS: 240 15:38:54 -1447.970103 13.2415 BFGS: 241 15:38:54 -1446.789352 13.2045 BFGS: 242 15:38:54 -1445.605280 13.1671 BFGS: 243 15:38:54 -1444.417497 13.1295 BFGS: 244 15:38:54 -1443.216554 13.0916 BFGS: 245 15:38:54 -1442.017802 13.0534 BFGS: 246 15:38:54 -1440.807569 13.0148 BFGS: 247 15:38:54 -1439.592375 12.9759 BFGS: 248 15:38:54 -1438.358399 12.9366 BFGS: 249 15:38:54 -1437.120139 12.8970 BFGS: 250 15:38:54 -1435.867339 12.8571 BFGS: 251 15:38:54 -1434.593624 12.8169 BFGS: 252 15:38:54 -1433.291976 12.5006 BFGS: 253 15:38:54 -1432.001257 12.4598 BFGS: 254 15:38:54 -1430.668658 12.4190 BFGS: 255 15:38:55 -1429.324541 12.3778 BFGS: 256 15:38:55 -1427.940306 12.6124 BFGS: 257 15:38:55 -1426.509977 12.3134 BFGS: 258 15:38:55 -1425.066582 12.2908 BFGS: 259 15:38:55 -1423.575802 12.2691 BFGS: 260 15:38:55 -1422.053020 12.2477 BFGS: 261 15:38:55 -1420.488699 12.2268 BFGS: 262 15:38:55 -1418.881934 12.2064 BFGS: 263 15:38:55 -1417.224890 12.4598 BFGS: 264 15:38:55 -1415.518686 12.1668 BFGS: 265 15:38:55 -1413.780256 12.1479 BFGS: 266 15:38:55 -1412.009852 12.1289 BFGS: 267 15:38:55 -1410.200706 12.1103 BFGS: 268 15:38:55 -1408.346447 12.0921 BFGS: 269 15:38:55 -1406.465952 12.0737 BFGS: 270 15:38:55 -1404.553875 12.0555 BFGS: 271 15:38:55 -1402.613431 12.0372 BFGS: 272 15:38:55 -1400.639817 12.0191 BFGS: 273 15:38:55 -1398.645024 12.1892 BFGS: 274 15:38:55 -1396.632864 12.4628 BFGS: 275 15:38:55 -1394.607338 12.7281 BFGS: 276 15:38:55 -1392.581135 12.9839 BFGS: 277 15:38:55 -1390.531099 13.2406 BFGS: 278 15:38:55 -1388.477791 13.4839 BFGS: 279 15:38:55 -1386.453520 13.6953 BFGS: 280 15:38:55 -1384.434022 13.8976 BFGS: 281 15:38:55 -1382.421137 14.0897 BFGS: 282 15:38:55 -1380.416992 14.2714 BFGS: 283 15:38:55 -1378.422677 14.4431 BFGS: 284 15:38:55 -1376.439034 14.6049 BFGS: 285 15:38:55 -1374.467061 14.7574 BFGS: 286 15:38:55 -1372.507016 14.9010 BFGS: 287 15:38:55 -1370.559457 15.0361 BFGS: 288 15:38:55 -1368.616205 15.1631 BFGS: 289 15:38:55 -1366.685594 15.2825 BFGS: 290 15:38:56 -1364.767908 15.3947 BFGS: 291 15:38:56 -1362.871235 15.5003 BFGS: 292 15:38:56 -1360.979018 15.5994 BFGS: 293 15:38:56 -1359.107794 15.6923 BFGS: 294 15:38:56 -1357.249195 15.7795 BFGS: 295 15:38:56 -1355.402956 15.8612 BFGS: 296 15:38:56 -1353.569273 15.9378 BFGS: 297 15:38:56 -1351.747689 16.0094 BFGS: 298 15:38:56 -1349.938077 16.0763 BFGS: 299 15:38:56 -1348.140758 16.1388 BFGS: 300 15:38:56 -1346.347765 16.1970 BFGS: 301 15:38:56 -1344.569790 16.2509 BFGS: 302 15:38:56 -1342.842654 16.2783 BFGS: 303 15:38:56 -1341.124789 16.3072 BFGS: 304 15:38:56 -1339.425710 16.3367 BFGS: 305 15:38:56 -1337.729153 16.3648 BFGS: 306 15:38:56 -1336.086437 16.3689 BFGS: 307 15:38:56 -1334.446417 16.3764 BFGS: 308 15:38:56 -1332.822253 16.3846 BFGS: 309 15:38:56 -1331.190367 16.3925 BFGS: 310 15:38:56 -1329.572668 16.4010 BFGS: 311 15:38:56 -1328.012319 16.3873 BFGS: 312 15:38:56 -1326.457146 16.3775 BFGS: 313 15:38:56 -1324.898926 16.3691 BFGS: 314 15:38:56 -1323.346328 16.3613 BFGS: 315 15:38:56 -1321.800466 16.3538 BFGS: 316 15:38:56 -1320.254904 16.3492 BFGS: 317 15:38:57 -1318.767795 16.3240 BFGS: 318 15:38:57 -1317.263864 16.3069 BFGS: 319 15:38:57 -1315.820680 16.2715 BFGS: 320 15:38:57 -1314.360449 16.2462 BFGS: 321 15:38:57 -1312.954043 16.2036 BFGS: 322 15:38:57 -1311.539433 16.1664 BFGS: 323 15:38:57 -1310.133804 16.1328 BFGS: 324 15:38:57 -1308.729248 16.1017 BFGS: 325 15:38:57 -1307.326138 16.0729 BFGS: 326 15:38:57 -1305.924693 16.0460 BFGS: 327 15:38:57 -1304.517000 16.0208 BFGS: 328 15:38:57 -1303.119850 15.9970 BFGS: 329 15:38:57 -1301.717071 15.9747 BFGS: 330 15:38:57 -1300.325278 15.9538 BFGS: 331 15:38:57 -1298.936351 15.9342 BFGS: 332 15:38:57 -1297.550971 15.9156 BFGS: 333 15:38:57 -1296.175010 15.8988 BFGS: 334 15:38:57 -1294.796650 15.8820 BFGS: 335 15:38:57 -1293.423423 15.8662 BFGS: 336 15:38:57 -1292.035520 15.8554 BFGS: 337 15:38:57 -1290.705340 15.8286 BFGS: 338 15:38:57 -1289.378944 15.8048 BFGS: 339 15:38:57 -1288.035633 15.7876 BFGS: 340 15:38:57 -1286.748823 15.7557 BFGS: 341 15:38:57 -1285.463453 15.7272 BFGS: 342 15:38:57 -1284.171792 15.7010 BFGS: 343 15:38:57 -1282.890964 15.6767 BFGS: 344 15:38:58 -1281.612767 15.6538 BFGS: 345 15:38:58 -1280.337728 15.6323 BFGS: 346 15:38:58 -1279.057807 15.6119 BFGS: 347 15:38:58 -1277.781541 15.5923 BFGS: 348 15:38:58 -1276.518783 15.5736 BFGS: 349 15:38:58 -1275.243488 15.5593 BFGS: 350 15:38:58 -1273.963250 15.5457 BFGS: 351 15:38:58 -1272.749305 15.5176 BFGS: 352 15:38:58 -1271.534134 15.4912 BFGS: 353 15:38:58 -1270.326475 15.4662 BFGS: 354 15:38:58 -1269.118517 15.4420 BFGS: 355 15:38:58 -1267.910532 15.4185 BFGS: 356 15:38:58 -1266.715085 15.3955 BFGS: 357 15:38:58 -1265.524085 15.3728 BFGS: 358 15:38:58 -1264.346038 15.3503 BFGS: 359 15:38:58 -1263.164550 15.3278 BFGS: 360 15:38:58 -1261.988184 15.3053 BFGS: 361 15:38:58 -1260.816380 15.2828 BFGS: 362 15:38:58 -1259.649821 15.2602 BFGS: 363 15:38:58 -1258.478485 15.2409 BFGS: 364 15:38:59 -1257.312452 15.2212 BFGS: 365 15:38:59 -1256.152464 15.2006 BFGS: 366 15:38:59 -1254.997157 15.1789 BFGS: 367 15:38:59 -1253.895837 15.1434 BFGS: 368 15:38:59 -1252.800449 15.1080 BFGS: 369 15:38:59 -1251.703200 15.0721 BFGS: 370 15:38:59 -1250.621715 15.0360 BFGS: 371 15:38:59 -1249.549987 14.9993 BFGS: 372 15:38:59 -1248.474288 14.9657 BFGS: 373 15:38:59 -1247.450830 14.9196 BFGS: 374 15:38:59 -1246.424628 14.8727 BFGS: 375 15:38:59 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15:42:49 -826.283653 0.0000 BFGS: 9989 15:42:49 -826.283653 0.0000 BFGS: 9990 15:42:49 -826.283653 0.0000 BFGS: 9991 15:42:49 -826.283653 0.0000 BFGS: 9992 15:42:49 -826.283653 0.0000 BFGS: 9993 15:42:49 -826.283653 0.0000 BFGS: 9994 15:42:49 -826.283654 0.0000 BFGS: 9995 15:42:49 -826.283653 0.0000 BFGS: 9996 15:42:49 -826.283653 0.0000 BFGS: 9997 15:42:49 -826.283653 0.0000 BFGS: 9998 15:42:49 -826.283653 0.0000 BFGS: 9999 15:42:49 -826.283653 0.0000 BFGS: 10000 15:42:49 -826.283653 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 2.182158582910968e-08 eV/Angstrom Maximum stress component: 5.1070040902589404e-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 = [[0.00000000e+00 0.00000000e+00 4.09935061e-01] [0.00000000e+00 1.42752665e-34 9.09935061e-01] [0.00000000e+00 0.00000000e+00 5.90064939e-01] [1.88328414e-32 0.00000000e+00 9.00649391e-02] [3.33333333e-01 6.66666667e-01 5.37860408e-01] [6.66666667e-01 3.33333333e-01 3.78604079e-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([[25.412127690820103, -2.8609636357135823e-16, -2.38079729483203e-37], [-12.706063845410052, 22.00754814446495, -4.524932265979276e-36], [2.332559364728903e-36, 1.2838464726023064e-35, 28.56993740802147]]) forces = [[ 2.06700790e-22 3.03403619e-23 1.29109840e-09] [-1.40136129e-22 -3.39812054e-22 1.29109840e-09] [-3.18809693e-22 1.63837954e-22 -1.29109840e-09] [ 3.64353935e-22 -4.85445791e-23 -1.29109840e-09] [-1.12108903e-22 1.26214148e-39 -2.18215858e-08] [-1.12108903e-22 9.70891582e-23 -2.18215858e-08] [-5.60544516e-23 6.31085447e-40 2.18215858e-08] [ 1.12108903e-22 -9.70891582e-23 2.18215858e-08] [ 7.00726212e-22 2.24041802e-09 -2.52079982e-22] [-1.94025892e-09 -1.12020901e-09 5.04159964e-22] [ 1.94025892e-09 -1.12020901e-09 1.26039991e-22] [-7.00726212e-22 -2.24041802e-09 2.52079982e-22] [ 1.94025892e-09 1.12020901e-09 -5.04159964e-22] [-1.94025892e-09 1.12020901e-09 -1.26039991e-22] [ 6.16598990e-22 -5.96876562e-12 2.52079982e-22] [ 5.16910266e-12 2.98438281e-12 -2.52079982e-22] [-5.16910265e-12 2.98438281e-12 2.52079982e-22] [-2.46639600e-21 5.96876562e-12 -2.52079982e-22] [-5.16910266e-12 -2.98438281e-12 2.52079982e-22] [ 5.16910265e-12 -2.98438281e-12 -2.52079982e-22] [-1.73757542e-21 1.01269262e-08 5.89625482e-09] [-8.77017532e-09 -5.06346308e-09 5.89625482e-09] [ 8.77017532e-09 -5.06346308e-09 5.89625482e-09] [-8.97576321e-22 -1.01269262e-08 5.89625482e-09] [ 8.77017532e-09 5.06346308e-09 5.89625482e-09] [-8.77017532e-09 5.06346308e-09 5.89625482e-09] [ 8.77017532e-09 5.06346308e-09 -5.89625482e-09] [ 1.28841635e-21 -1.01269262e-08 -5.89625482e-09] [-8.77017532e-09 5.06346308e-09 -5.89625482e-09] [-8.77017532e-09 -5.06346308e-09 -5.89625482e-09] [ 1.12157516e-21 1.01269262e-08 -5.89625482e-09] [ 8.77017532e-09 -5.06346308e-09 -5.89625482e-09] [-3.15306328e-22 3.21644005e-12 -8.99312646e-11] [-2.78551879e-12 -1.60822002e-12 -8.99312646e-11] [ 2.78551879e-12 -1.60822002e-12 -8.99312646e-11] [ 1.85789971e-22 -3.21644005e-12 -8.99312646e-11] [ 2.78551879e-12 1.60822002e-12 -8.99312646e-11] [-2.78551879e-12 1.60822002e-12 -8.99312646e-11] [ 2.78551879e-12 1.60822002e-12 8.99312646e-11] [-3.57347010e-22 -3.21644005e-12 8.99312646e-11] [-2.78551879e-12 1.60822002e-12 8.99312646e-11] [-2.78551879e-12 -1.60822002e-12 8.99312646e-11] [-2.97898903e-22 3.21644005e-12 8.99312646e-11] [ 2.78551879e-12 -1.60822002e-12 8.99312646e-11] [-9.08878551e-10 -3.57612997e-10 -1.33837881e-09] [ 7.64141216e-10 -6.08305416e-10 -1.33837881e-09] [ 1.44737335e-10 9.65918413e-10 -1.33837881e-09] [ 9.08878551e-10 3.57612997e-10 -1.33837881e-09] [-7.64141216e-10 6.08305416e-10 -1.33837881e-09] [-1.44737335e-10 -9.65918413e-10 -1.33837881e-09] [ 1.44737335e-10 -9.65918413e-10 1.33837881e-09] [-9.08878551e-10 3.57612997e-10 1.33837881e-09] [ 7.64141216e-10 6.08305416e-10 1.33837881e-09] [-1.44737335e-10 9.65918413e-10 1.33837881e-09] [ 9.08878551e-10 -3.57612997e-10 1.33837881e-09] [-7.64141216e-10 -6.08305416e-10 1.33837881e-09] [ 9.08878551e-10 3.57612997e-10 1.33837881e-09] [-7.64141216e-10 6.08305416e-10 1.33837881e-09] [-1.44737335e-10 -9.65918413e-10 1.33837881e-09] [-9.08878551e-10 -3.57612997e-10 1.33837881e-09] [ 7.64141216e-10 -6.08305416e-10 1.33837881e-09] [ 1.44737335e-10 9.65918413e-10 1.33837881e-09] [-1.44737335e-10 9.65918413e-10 -1.33837881e-09] [ 9.08878551e-10 -3.57612997e-10 -1.33837881e-09] [-7.64141216e-10 -6.08305416e-10 -1.33837881e-09] [ 1.44737335e-10 -9.65918413e-10 -1.33837881e-09] [-9.08878551e-10 3.57612997e-10 -1.33837881e-09] [ 7.64141216e-10 6.08305416e-10 -1.33837881e-09]] stress = [1.02793379e-11 1.02793379e-11 5.10700409e-11 8.56501606e-31 1.48350430e-30 1.00442432e-24] energy per atom = -12.151230193167345 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0