element(s): ['Si'] AFLOW prototype label: A_cP46_223_cik Parameter names: ['a', 'x2', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.227', '0.68367841', '0.30783925', '0.1171895'] model name: Sim_LAMMPS_Buckingham_FreitasSantosColaco_2015_SiCaOAl__SM_154093256665_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si'] representative atom coordinates = [[0.25 0. 0.5 ] [0.68367841 0.68367841 0.68367841] [0. 0.30783925 0.1171895 ]] spacegroup = 223 cell = [[10.227, 0, 0], [0, 10.227, 0], [0, 0, 10.227]] ========================================= Step Time Energy fmax BFGS: 0 14:21:41 -1669.390791 34.9617 BFGS: 1 14:21:41 -1669.013681 34.7916 BFGS: 2 14:21:41 -1668.217475 34.6256 BFGS: 3 14:21:41 -1667.204482 34.4620 BFGS: 4 14:21:41 -1666.048626 34.3004 BFGS: 5 14:21:41 -1664.790471 34.1404 BFGS: 6 14:21:41 -1663.455827 33.9818 BFGS: 7 14:21:41 -1662.062363 33.8244 BFGS: 8 14:21:41 -1660.622107 33.6683 BFGS: 9 14:21:41 -1659.145424 33.5133 BFGS: 10 14:21:41 -1657.638919 33.3594 BFGS: 11 14:21:41 -1656.108909 33.2065 BFGS: 12 14:21:41 -1654.560136 33.0546 BFGS: 13 14:21:42 -1652.996260 32.9037 BFGS: 14 14:21:42 -1651.420007 32.7537 BFGS: 15 14:21:42 -1649.834769 32.6044 BFGS: 16 14:21:42 -1648.241686 32.4561 BFGS: 17 14:21:42 -1646.642086 32.3087 BFGS: 18 14:21:42 -1645.038862 32.1619 BFGS: 19 14:21:42 -1643.431327 32.0161 BFGS: 20 14:21:42 -1641.821017 31.8712 BFGS: 21 14:21:43 -1640.212954 32.9229 BFGS: 22 14:21:43 -1638.702406 31.5830 BFGS: 23 14:21:43 -1637.356999 31.4385 BFGS: 24 14:21:43 -1635.959273 31.2952 BFGS: 25 14:21:43 -1634.521951 31.1529 BFGS: 26 14:21:43 -1633.054884 31.0116 BFGS: 27 14:21:43 -1631.562878 30.8713 BFGS: 28 14:21:43 -1630.051021 30.7319 BFGS: 29 14:21:43 -1628.523630 30.5934 BFGS: 30 14:21:44 -1626.985030 28.8530 BFGS: 31 14:21:44 -1625.642018 28.7187 BFGS: 32 14:21:44 -1624.251829 30.1801 BFGS: 33 14:21:44 -1622.877200 28.4528 BFGS: 34 14:21:44 -1621.643738 28.3200 BFGS: 35 14:21:45 -1620.343958 29.7708 BFGS: 36 14:21:45 -1618.996889 29.6362 BFGS: 37 14:21:45 -1617.607818 27.9280 BFGS: 38 14:21:45 -1616.331957 27.7982 BFGS: 39 14:21:46 -1615.002694 27.6696 BFGS: 40 14:21:46 -1613.627636 29.1047 BFGS: 41 14:21:46 -1612.227271 27.4152 BFGS: 42 14:21:46 -1610.914761 27.2885 BFGS: 43 14:21:46 -1609.554111 28.7137 BFGS: 44 14:21:46 -1608.152124 27.0381 BFGS: 45 14:21:46 -1606.822532 26.9136 BFGS: 46 14:21:46 -1605.449955 26.7901 BFGS: 47 14:21:46 -1604.043364 26.6674 BFGS: 48 14:21:46 -1602.608928 26.5457 BFGS: 49 14:21:47 -1601.151194 26.4247 BFGS: 50 14:21:47 -1599.674781 26.3045 BFGS: 51 14:21:47 -1598.182614 26.1851 BFGS: 52 14:21:47 -1596.678221 26.0664 BFGS: 53 14:21:47 -1595.162926 25.9484 BFGS: 54 14:21:47 -1593.639138 25.8311 BFGS: 55 14:21:47 -1592.107499 25.7145 BFGS: 56 14:21:47 -1590.570156 25.5986 BFGS: 57 14:21:47 -1589.028365 25.4833 BFGS: 58 14:21:47 -1587.482212 25.3687 BFGS: 59 14:21:47 -1585.933346 25.2548 BFGS: 60 14:21:47 -1584.382677 25.1414 BFGS: 61 14:21:47 -1582.829944 25.0287 BFGS: 62 14:21:47 -1581.276871 24.9165 BFGS: 63 14:21:47 -1579.722917 24.8050 BFGS: 64 14:21:47 -1578.168463 24.6941 BFGS: 65 14:21:47 -1576.614653 24.5838 BFGS: 66 14:21:47 -1575.061113 24.4741 BFGS: 67 14:21:47 -1573.508572 24.3650 BFGS: 68 14:21:47 -1571.956744 24.2565 BFGS: 69 14:21:47 -1570.404380 25.8349 BFGS: 70 14:21:47 -1568.893414 24.0408 BFGS: 71 14:21:47 -1567.433090 23.9334 BFGS: 72 14:21:48 -1565.963118 23.8266 BFGS: 73 14:21:48 -1564.484984 23.7204 BFGS: 74 14:21:48 -1562.999496 25.2649 BFGS: 75 14:21:48 -1561.524787 23.5097 BFGS: 76 14:21:48 -1560.088018 23.4049 BFGS: 77 14:21:48 -1558.639666 23.3008 BFGS: 78 14:21:48 -1557.182105 23.1973 BFGS: 79 14:21:48 -1555.716297 23.0944 BFGS: 80 14:21:48 -1554.244760 22.9921 BFGS: 81 14:21:48 -1552.767543 22.8903 BFGS: 82 14:21:48 -1551.286707 22.7891 BFGS: 83 14:21:48 -1549.800489 24.2764 BFGS: 84 14:21:48 -1548.325352 22.5884 BFGS: 85 14:21:48 -1546.876207 22.4886 BFGS: 86 14:21:48 -1545.420797 22.3893 BFGS: 87 14:21:48 -1543.959677 22.2907 BFGS: 88 14:21:48 -1542.494353 22.1926 BFGS: 89 14:21:48 -1541.025419 22.0950 BFGS: 90 14:21:48 -1539.554345 21.9979 BFGS: 91 14:21:48 -1538.081459 21.9013 BFGS: 92 14:21:48 -1536.606404 21.8053 BFGS: 93 14:21:48 -1535.130804 21.7097 BFGS: 94 14:21:48 -1533.654625 21.6148 BFGS: 95 14:21:48 -1532.178198 21.5203 BFGS: 96 14:21:48 -1530.702685 21.4261 BFGS: 97 14:21:48 -1529.227765 21.3325 BFGS: 98 14:21:48 -1527.753067 21.2394 BFGS: 99 14:21:48 -1526.279600 21.1468 BFGS: 100 14:21:48 -1524.806415 22.5342 BFGS: 101 14:21:48 -1523.344805 20.9631 BFGS: 102 14:21:48 -1521.901042 20.8718 BFGS: 103 14:21:48 -1520.456816 20.7808 BFGS: 104 14:21:48 -1519.010485 22.1461 BFGS: 105 14:21:49 -1517.568415 20.6005 BFGS: 106 14:21:49 -1516.140023 20.5110 BFGS: 107 14:21:49 -1514.710084 20.4218 BFGS: 108 14:21:49 -1513.278000 20.3332 BFGS: 109 14:21:49 -1511.844673 20.2451 BFGS: 110 14:21:49 -1510.410624 20.1575 BFGS: 111 14:21:49 -1508.976045 20.0703 BFGS: 112 14:21:49 -1507.541829 19.9835 BFGS: 113 14:21:49 -1506.107652 19.8972 BFGS: 114 14:21:49 -1504.674349 19.8114 BFGS: 115 14:21:49 -1503.242458 19.7259 BFGS: 116 14:21:49 -1501.811004 19.6409 BFGS: 117 14:21:49 -1500.380711 19.5564 BFGS: 118 14:21:49 -1498.951917 19.4722 BFGS: 119 14:21:49 -1497.525172 19.3884 BFGS: 120 14:21:49 -1496.099536 19.3052 BFGS: 121 14:21:49 -1494.675629 19.2223 BFGS: 122 14:21:49 -1493.253284 19.1398 BFGS: 123 14:21:49 -1491.833174 19.0578 BFGS: 124 14:21:49 -1490.414939 18.9762 BFGS: 125 14:21:49 -1488.998787 18.8949 BFGS: 126 14:21:50 -1487.584387 20.1493 BFGS: 127 14:21:50 -1486.177294 20.0637 BFGS: 128 14:21:50 -1484.772260 18.6536 BFGS: 129 14:21:50 -1483.376437 18.5738 BFGS: 130 14:21:50 -1481.981382 18.4945 BFGS: 131 14:21:50 -1480.587464 18.4156 BFGS: 132 14:21:50 -1479.195024 18.3371 BFGS: 133 14:21:50 -1477.804078 18.2589 BFGS: 134 14:21:50 -1476.414862 18.1811 BFGS: 135 14:21:50 -1475.027271 18.1038 BFGS: 136 14:21:50 -1473.641679 18.0267 BFGS: 137 14:21:50 -1472.257389 17.9501 BFGS: 138 14:21:50 -1470.874990 17.8739 BFGS: 139 14:21:50 -1469.494726 17.7980 BFGS: 140 14:21:50 -1468.116798 17.7224 BFGS: 141 14:21:50 -1466.740517 17.6473 BFGS: 142 14:21:50 -1465.366541 17.5726 BFGS: 143 14:21:50 -1463.995157 17.4981 BFGS: 144 14:21:50 -1462.625386 17.4240 BFGS: 145 14:21:50 -1461.257964 17.3504 BFGS: 146 14:21:50 -1459.892696 17.2771 BFGS: 147 14:21:50 -1458.529827 17.2041 BFGS: 148 14:21:50 -1457.169255 17.1315 BFGS: 149 14:21:50 -1455.811043 17.0592 BFGS: 150 14:21:50 -1454.454824 16.9873 BFGS: 151 14:21:50 -1453.101551 16.9156 BFGS: 152 14:21:50 -1451.750084 16.8444 BFGS: 153 14:21:50 -1450.400932 16.7735 BFGS: 154 14:21:50 -1449.054299 16.7030 BFGS: 155 14:21:50 -1447.709849 16.6328 BFGS: 156 14:21:50 -1446.367776 16.5629 BFGS: 157 14:21:50 -1445.028132 16.4933 BFGS: 158 14:21:50 -1443.690927 16.4241 BFGS: 159 14:21:50 -1442.356099 16.3553 BFGS: 160 14:21:50 -1441.023657 16.2867 BFGS: 161 14:21:50 -1439.693642 16.2185 BFGS: 162 14:21:50 -1438.365958 16.1506 BFGS: 163 14:21:50 -1437.040615 16.0830 BFGS: 164 14:21:50 -1435.717705 16.0157 BFGS: 165 14:21:50 -1434.397201 15.9488 BFGS: 166 14:21:50 -1433.079177 15.8822 BFGS: 167 14:21:51 -1431.763198 15.8159 BFGS: 168 14:21:51 -1430.449652 15.7499 BFGS: 169 14:21:51 -1429.138506 15.6842 BFGS: 170 14:21:51 -1427.829747 15.6188 BFGS: 171 14:21:51 -1426.523343 15.5538 BFGS: 172 14:21:51 -1425.219297 15.4890 BFGS: 173 14:21:51 -1423.917534 15.4245 BFGS: 174 14:21:51 -1422.618230 15.3604 BFGS: 175 14:21:51 -1421.321309 15.2965 BFGS: 176 14:21:51 -1420.026598 15.2330 BFGS: 177 14:21:51 -1418.734284 15.1697 BFGS: 178 14:21:51 -1417.444898 15.1067 BFGS: 179 14:21:51 -1416.157314 15.0440 BFGS: 180 14:21:51 -1414.872061 14.9816 BFGS: 181 14:21:51 -1413.589230 14.9195 BFGS: 182 14:21:51 -1412.308551 14.8577 BFGS: 183 14:21:51 -1411.030028 14.7962 BFGS: 184 14:21:51 -1409.754478 14.7349 BFGS: 185 14:21:51 -1408.480464 14.6740 BFGS: 186 14:21:51 -1407.208735 14.6133 BFGS: 187 14:21:51 -1405.939400 14.5530 BFGS: 188 14:21:51 -1404.672399 14.4929 BFGS: 189 14:21:51 -1403.407605 14.4331 BFGS: 190 14:21:51 -1402.145051 14.3736 BFGS: 191 14:21:51 -1400.884860 14.3143 BFGS: 192 14:21:51 -1399.626886 14.2553 BFGS: 193 14:21:51 -1398.371144 14.1966 BFGS: 194 14:21:51 -1397.117773 14.1382 BFGS: 195 14:21:51 -1395.867090 14.0799 BFGS: 196 14:21:51 -1394.618012 14.0220 BFGS: 197 14:21:51 -1393.371042 13.9644 BFGS: 198 14:21:51 -1392.126340 13.9070 BFGS: 199 14:21:51 -1390.883890 13.8499 BFGS: 200 14:21:51 -1389.643695 13.7931 BFGS: 201 14:21:51 -1388.406245 13.7364 BFGS: 202 14:21:51 -1387.170263 13.6801 BFGS: 203 14:21:51 -1385.936813 13.6240 BFGS: 204 14:21:51 -1384.705401 13.5682 BFGS: 205 14:21:51 -1383.476073 13.5126 BFGS: 206 14:21:51 -1382.249117 13.4573 BFGS: 207 14:21:51 -1381.024246 13.4023 BFGS: 208 14:21:51 -1379.801298 13.3475 BFGS: 209 14:21:51 -1378.580628 13.2930 BFGS: 210 14:21:51 -1377.362075 13.2387 BFGS: 211 14:21:51 -1376.145792 13.1846 BFGS: 212 14:21:51 -1374.931450 13.1308 BFGS: 213 14:21:51 -1373.719402 13.0773 BFGS: 214 14:21:51 -1372.509482 13.0239 BFGS: 215 14:21:51 -1371.301721 12.9709 BFGS: 216 14:21:51 -1370.096100 12.9180 BFGS: 217 14:21:52 -1368.892614 12.8654 BFGS: 218 14:21:52 -1367.691009 12.8131 BFGS: 219 14:21:52 -1366.491630 12.7610 BFGS: 220 14:21:52 -1365.294928 12.7090 BFGS: 221 14:21:52 -1364.099694 12.6573 BFGS: 222 14:21:52 -1362.906575 12.6059 BFGS: 223 14:21:52 -1361.715471 12.5547 BFGS: 224 14:21:52 -1360.526538 12.5038 BFGS: 225 14:21:52 -1359.339714 12.4531 BFGS: 226 14:21:52 -1358.154911 12.4026 BFGS: 227 14:21:52 -1356.972093 12.3523 BFGS: 228 14:21:52 -1355.791534 12.3022 BFGS: 229 14:21:52 -1354.612783 12.2524 BFGS: 230 14:21:52 -1353.436069 12.2028 BFGS: 231 14:21:52 -1352.261391 12.1534 BFGS: 232 14:21:52 -1351.088831 12.1043 BFGS: 233 14:21:52 -1349.918364 12.0553 BFGS: 234 14:21:52 -1348.749584 12.0066 BFGS: 235 14:21:52 -1347.583165 11.9581 BFGS: 236 14:21:52 -1346.418708 11.9098 BFGS: 237 14:21:52 -1345.256201 11.8618 BFGS: 238 14:21:52 -1344.095665 11.8139 BFGS: 239 14:21:52 -1342.937073 11.7663 BFGS: 240 14:21:52 -1341.780437 11.7189 BFGS: 241 14:21:52 -1340.625938 11.6716 BFGS: 242 14:21:52 -1339.474158 11.6245 BFGS: 243 14:21:52 -1338.323822 10.8739 BFGS: 244 14:21:52 -1337.177216 10.8288 BFGS: 245 14:21:52 -1336.032280 10.7839 BFGS: 246 14:21:52 -1334.888995 10.7392 BFGS: 247 14:21:52 -1333.747618 10.6947 BFGS: 248 14:21:52 -1332.608150 10.6505 BFGS: 249 14:21:52 -1331.470589 10.6064 BFGS: 250 14:21:52 -1330.334886 10.5625 BFGS: 251 14:21:52 -1329.200744 10.5188 BFGS: 252 14:21:52 -1328.068576 10.4754 BFGS: 253 14:21:52 -1326.938117 10.4321 BFGS: 254 14:21:52 -1325.809585 10.3890 BFGS: 255 14:21:52 -1324.682976 10.3461 BFGS: 256 14:21:52 -1323.558266 10.3034 BFGS: 257 14:21:52 -1322.435305 10.2609 BFGS: 258 14:21:52 -1321.314207 10.2186 BFGS: 259 14:21:52 -1320.194972 10.1764 BFGS: 260 14:21:53 -1319.077461 10.1345 BFGS: 261 14:21:53 -1317.962467 10.0927 BFGS: 262 14:21:53 -1316.848662 10.0511 BFGS: 263 14:21:53 -1315.736726 10.0097 BFGS: 264 14:21:53 -1314.626608 9.9685 BFGS: 265 14:21:53 -1313.518412 9.9275 BFGS: 266 14:21:53 -1312.412125 9.8867 BFGS: 267 14:21:53 -1311.307681 9.8460 BFGS: 268 14:21:53 -1310.205007 9.8056 BFGS: 269 14:21:53 -1309.104185 9.7653 BFGS: 270 14:21:53 -1308.004921 9.7252 BFGS: 271 14:21:53 -1306.907563 9.6852 BFGS: 272 14:21:53 -1305.812245 9.6455 BFGS: 273 14:21:53 -1304.719001 9.6059 BFGS: 274 14:21:53 -1303.627762 9.5664 BFGS: 275 14:21:53 -1302.537908 9.5272 BFGS: 276 14:21:53 -1301.449791 9.4881 BFGS: 277 14:21:53 -1300.363247 9.4492 BFGS: 278 14:21:53 -1299.278601 9.4105 BFGS: 279 14:21:53 -1298.195881 9.3720 BFGS: 280 14:21:53 -1297.114945 9.3336 BFGS: 281 14:21:53 -1296.035817 9.2954 BFGS: 282 14:21:53 -1294.958374 9.2574 BFGS: 283 14:21:53 -1293.882665 9.2195 BFGS: 284 14:21:53 -1292.808784 9.1818 BFGS: 285 14:21:53 -1291.737235 9.1442 BFGS: 286 14:21:53 -1290.667087 9.1068 BFGS: 287 14:21:53 -1289.598705 9.0696 BFGS: 288 14:21:53 -1288.531858 9.0326 BFGS: 289 14:21:53 -1287.466684 8.9957 BFGS: 290 14:21:53 -1286.403293 8.9590 BFGS: 291 14:21:53 -1285.341679 8.9224 BFGS: 292 14:21:53 -1284.281954 8.8860 BFGS: 293 14:21:53 -1283.224587 8.8497 BFGS: 294 14:21:53 -1282.168266 8.8136 BFGS: 295 14:21:53 -1281.113685 8.7777 BFGS: 296 14:21:53 -1280.060801 8.7420 BFGS: 297 14:21:53 -1279.010219 8.7063 BFGS: 298 14:21:53 -1277.960939 8.6708 BFGS: 299 14:21:53 -1276.913205 8.6355 BFGS: 300 14:21:53 -1275.867110 8.6004 BFGS: 301 14:21:53 -1274.823269 8.5653 BFGS: 302 14:21:53 -1273.781214 8.5304 BFGS: 303 14:21:53 -1272.740407 8.4957 BFGS: 304 14:21:53 -1271.701263 8.4611 BFGS: 305 14:21:53 -1270.663718 8.4268 BFGS: 306 14:21:53 -1269.627845 8.3925 BFGS: 307 14:21:53 -1268.593582 8.3584 BFGS: 308 14:21:53 -1267.561183 8.3245 BFGS: 309 14:21:53 -1266.530520 8.2907 BFGS: 310 14:21:53 -1265.501578 8.2570 BFGS: 311 14:21:53 -1264.473966 8.2235 BFGS: 312 14:21:54 -1263.448096 8.1901 BFGS: 313 14:21:54 -1262.423929 8.1569 BFGS: 314 14:21:54 -1261.401467 8.1238 BFGS: 315 14:21:54 -1260.380743 8.0909 BFGS: 316 14:21:54 -1259.361546 8.0581 BFGS: 317 14:21:54 -1258.343933 8.0254 BFGS: 318 14:21:54 -1257.328053 7.9929 BFGS: 319 14:21:54 -1256.313872 7.9606 BFGS: 320 14:21:54 -1255.301380 7.9283 BFGS: 321 14:21:54 -1254.290355 7.8962 BFGS: 322 14:21:54 -1253.280972 7.8642 BFGS: 323 14:21:54 -1252.273186 7.8324 BFGS: 324 14:21:54 -1251.267177 7.8007 BFGS: 325 14:21:54 -1250.262716 7.7692 BFGS: 326 14:21:54 -1249.260905 7.7376 BFGS: 327 14:21:54 -1248.259488 7.7063 BFGS: 328 14:21:54 -1247.259827 7.6751 BFGS: 329 14:21:54 -1246.261746 7.6441 BFGS: 330 14:21:54 -1245.265329 7.6132 BFGS: 331 14:21:54 -1244.270304 7.5825 BFGS: 332 14:21:54 -1243.276823 7.5519 BFGS: 333 14:21:54 -1242.285050 7.5214 BFGS: 334 14:21:54 -1241.294937 7.4910 BFGS: 335 14:21:54 -1240.306388 7.4607 BFGS: 336 14:21:54 -1239.319312 7.4306 BFGS: 337 14:21:54 -1238.333801 7.4007 BFGS: 338 14:21:54 -1237.349923 7.3708 BFGS: 339 14:21:54 -1236.367732 7.3411 BFGS: 340 14:21:54 -1235.386981 7.3115 BFGS: 341 14:21:54 -1234.407655 7.2820 BFGS: 342 14:21:55 -1233.429942 7.2526 BFGS: 343 14:21:55 -1232.454415 7.2233 BFGS: 344 14:21:55 -1231.479898 7.1942 BFGS: 345 14:21:55 -1230.506751 7.1652 BFGS: 346 14:21:55 -1229.535126 7.1363 BFGS: 347 14:21:55 -1228.565111 7.1076 BFGS: 348 14:21:55 -1227.597428 7.0789 BFGS: 349 14:21:55 -1226.630453 7.0504 BFGS: 350 14:21:55 -1225.664939 7.0220 BFGS: 351 14:21:55 -1224.700999 6.9937 BFGS: 352 14:21:55 -1223.738576 6.9656 BFGS: 353 14:21:55 -1222.777794 6.9376 BFGS: 354 14:21:55 -1221.818283 6.9097 BFGS: 355 14:21:55 -1220.860331 6.8819 BFGS: 356 14:21:55 -1219.903980 6.8542 BFGS: 357 14:21:55 -1218.949146 6.8266 BFGS: 358 14:21:55 -1217.995767 6.7992 BFGS: 359 14:21:55 -1217.043765 6.7718 BFGS: 360 14:21:55 -1216.093351 6.7446 BFGS: 361 14:21:55 -1215.145189 6.7174 BFGS: 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14:25:51 -817.599729 0.0000 BFGS: 9913 14:25:51 -817.599729 0.0000 BFGS: 9914 14:25:51 -817.596857 0.0600 BFGS: 9915 14:25:51 -817.599729 0.0000 BFGS: 9916 14:25:51 -817.599729 0.0000 BFGS: 9917 14:25:51 -817.596857 0.0600 BFGS: 9918 14:25:51 -817.599729 0.0000 BFGS: 9919 14:25:51 -817.599729 0.0000 BFGS: 9920 14:25:51 -817.599726 0.0000 BFGS: 9921 14:25:51 -817.599730 0.0000 BFGS: 9922 14:25:51 -817.599730 0.0000 BFGS: 9923 14:25:51 -817.596857 0.0600 BFGS: 9924 14:25:51 -817.599729 0.0000 BFGS: 9925 14:25:51 -817.596861 0.0600 BFGS: 9926 14:25:51 -817.596857 0.0600 BFGS: 9927 14:25:51 -817.599729 0.0000 BFGS: 9928 14:25:51 -817.599729 0.0000 BFGS: 9929 14:25:51 -817.599726 0.0000 BFGS: 9930 14:25:51 -817.599730 0.0000 BFGS: 9931 14:25:51 -817.599730 0.0000 BFGS: 9932 14:25:52 -817.599726 0.0000 BFGS: 9933 14:25:52 -817.599730 0.0000 BFGS: 9934 14:25:52 -817.596861 0.0600 BFGS: 9935 14:25:52 -817.599726 0.0000 BFGS: 9936 14:25:52 -817.599729 0.0000 BFGS: 9937 14:25:52 -817.599730 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14:25:52 -817.599729 0.0000 BFGS: 9964 14:25:52 -817.599730 0.0000 BFGS: 9965 14:25:52 -817.599726 0.0000 BFGS: 9966 14:25:52 -817.599730 0.0000 BFGS: 9967 14:25:52 -817.599730 0.0000 BFGS: 9968 14:25:52 -817.599726 0.0000 BFGS: 9969 14:25:52 -817.599730 0.0000 BFGS: 9970 14:25:52 -817.599730 0.0000 BFGS: 9971 14:25:52 -817.599726 0.0000 BFGS: 9972 14:25:52 -817.599730 0.0000 BFGS: 9973 14:25:52 -817.599730 0.0000 BFGS: 9974 14:25:52 -817.599726 0.0000 BFGS: 9975 14:25:52 -817.599730 0.0000 BFGS: 9976 14:25:52 -817.599730 0.0000 BFGS: 9977 14:25:52 -817.599726 0.0000 BFGS: 9978 14:25:52 -817.599730 0.0000 BFGS: 9979 14:25:52 -817.599730 0.0000 BFGS: 9980 14:25:52 -817.599726 0.0000 BFGS: 9981 14:25:53 -817.599730 0.0000 BFGS: 9982 14:25:53 -817.599730 0.0000 BFGS: 9983 14:25:53 -817.599726 0.0000 BFGS: 9984 14:25:53 -817.599730 0.0000 BFGS: 9985 14:25:53 -817.599730 0.0000 BFGS: 9986 14:25:53 -817.599726 0.0000 BFGS: 9987 14:25:53 -817.599730 0.0000 BFGS: 9988 14:25:53 -817.596861 0.0600 BFGS: 9989 14:25:53 -817.599726 0.0000 BFGS: 9990 14:25:53 -817.599729 0.0000 BFGS: 9991 14:25:53 -817.599730 0.0000 BFGS: 9992 14:25:53 -817.599726 0.0000 BFGS: 9993 14:25:53 -817.599730 0.0000 BFGS: 9994 14:25:53 -817.599730 0.0000 BFGS: 9995 14:25:53 -817.599726 0.0000 BFGS: 9996 14:25:53 -817.599730 0.0000 BFGS: 9997 14:25:53 -817.599730 0.0000 BFGS: 9998 14:25:53 -817.596857 0.0600 BFGS: 9999 14:25:53 -817.596860 0.0600 BFGS: 10000 14:25:53 -817.599725 0.0000 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.5377310415675768e-07 eV/Angstrom Maximum stress component: 1.361965668255933e-10 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'] basis = [[2.50000000e-01 0.00000000e+00 5.00000000e-01] [7.50000000e-01 0.00000000e+00 5.00000000e-01] [5.00000000e-01 2.50000000e-01 1.28304404e-33] [5.00000000e-01 7.50000000e-01 3.39051213e-32] [0.00000000e+00 5.00000000e-01 2.50000000e-01] [5.19501748e-33 5.00000000e-01 7.50000000e-01] [6.75402379e-01 6.75402379e-01 6.75402379e-01] [3.24597621e-01 3.24597621e-01 6.75402379e-01] [3.24597621e-01 6.75402379e-01 3.24597621e-01] [6.75402379e-01 3.24597621e-01 3.24597621e-01] [1.75402379e-01 1.75402379e-01 8.24597621e-01] [8.24597621e-01 8.24597621e-01 8.24597621e-01] [1.75402379e-01 8.24597621e-01 1.75402379e-01] [8.24597621e-01 1.75402379e-01 1.75402379e-01] [3.24597621e-01 3.24597621e-01 3.24597621e-01] [6.75402379e-01 6.75402379e-01 3.24597621e-01] [6.75402379e-01 3.24597621e-01 6.75402379e-01] [3.24597621e-01 6.75402379e-01 6.75402379e-01] [8.24597621e-01 8.24597621e-01 1.75402379e-01] [1.75402379e-01 1.75402379e-01 1.75402379e-01] [8.24597621e-01 1.75402379e-01 8.24597621e-01] [1.75402379e-01 8.24597621e-01 8.24597621e-01] [0.00000000e+00 3.33863065e-01 1.07113813e-01] [0.00000000e+00 6.66136935e-01 1.07113813e-01] [1.88423567e-34 3.33863065e-01 8.92886187e-01] [5.16077400e-34 6.66136935e-01 8.92886187e-01] [1.07113813e-01 1.81992063e-34 3.33863065e-01] [1.07113813e-01 5.71455077e-33 6.66136935e-01] [8.92886187e-01 0.00000000e+00 3.33863065e-01] [8.92886187e-01 4.95018411e-33 6.66136935e-01] [3.33863065e-01 1.07113813e-01 1.56058194e-33] [6.66136935e-01 1.07113813e-01 1.11470138e-33] [3.33863065e-01 8.92886187e-01 2.05651031e-32] [6.66136935e-01 8.92886187e-01 2.00555253e-32] [8.33863065e-01 5.00000000e-01 3.92886187e-01] [1.66136935e-01 5.00000000e-01 3.92886187e-01] [8.33863065e-01 5.00000000e-01 6.07113813e-01] [1.66136935e-01 5.00000000e-01 6.07113813e-01] [5.00000000e-01 6.07113813e-01 1.66136935e-01] [5.00000000e-01 6.07113813e-01 8.33863065e-01] [5.00000000e-01 3.92886187e-01 1.66136935e-01] [5.00000000e-01 3.92886187e-01 8.33863065e-01] [6.07113813e-01 8.33863065e-01 5.00000000e-01] [6.07113813e-01 1.66136935e-01 5.00000000e-01] [3.92886187e-01 8.33863065e-01 5.00000000e-01] [3.92886187e-01 1.66136935e-01 5.00000000e-01]] cellpar = Cell([[21.16498834503603, -3.8497472290798367e-31, -1.0812495816216033e-31], [-9.442043451805494e-32, 21.16498834503603, -4.051329120000571e-18], [1.063513875737845e-31, -4.051329120001001e-18, 21.16498834503603]]) forces = [[-6.36391349e-62 1.11308212e-29 -2.78270531e-30] [-4.50855134e-62 -5.56541062e-30 -1.39135266e-29] [ 2.78270531e-30 1.49395354e-21 1.11308212e-29] [-2.78270531e-30 -1.49395354e-21 -1.11308212e-29] [ 1.11308212e-29 2.78270531e-30 7.46976769e-22] [-5.56541062e-30 -8.34811593e-30 -7.46976769e-22] [ 1.61117318e-08 1.61117318e-08 1.61117318e-08] [-1.61117318e-08 -1.61117318e-08 1.61117318e-08] [-1.61117318e-08 1.61117318e-08 -1.61117318e-08] [ 1.61117318e-08 -1.61117318e-08 -1.61117318e-08] [ 1.61117318e-08 1.61117318e-08 -1.61117318e-08] [-1.61117318e-08 -1.61117318e-08 -1.61117318e-08] [ 1.61117318e-08 -1.61117318e-08 1.61117318e-08] [-1.61117318e-08 1.61117318e-08 1.61117318e-08] [-1.61117318e-08 -1.61117318e-08 -1.61117318e-08] [ 1.61117318e-08 1.61117318e-08 -1.61117318e-08] [ 1.61117318e-08 -1.61117318e-08 1.61117318e-08] [-1.61117318e-08 1.61117318e-08 1.61117318e-08] [-1.61117318e-08 -1.61117318e-08 1.61117318e-08] [ 1.61117318e-08 1.61117318e-08 1.61117318e-08] [-1.61117318e-08 1.61117318e-08 -1.61117318e-08] [ 1.61117318e-08 -1.61117318e-08 -1.61117318e-08] [-6.34066116e-40 -3.10735811e-08 -1.53773104e-07] [-9.11314654e-40 3.10735811e-08 -1.53773104e-07] [ 9.11314654e-40 -3.10735811e-08 1.53773104e-07] [ 1.11308212e-29 3.10735811e-08 1.53773104e-07] [-1.53773104e-07 5.94799780e-27 -3.10735811e-08] [-1.53773104e-07 -5.94243239e-27 3.10735811e-08] [ 1.53773104e-07 5.94799780e-27 -3.10735811e-08] [ 1.53773104e-07 -5.94243239e-27 3.10735811e-08] [-3.10735811e-08 -1.53773104e-07 2.94347176e-26] [ 3.10735811e-08 -1.53773104e-07 2.94402830e-26] [-3.10735811e-08 1.53773104e-07 -2.94347176e-26] [ 3.10735811e-08 1.53773104e-07 -2.94291522e-26] [-3.10735811e-08 -2.94347176e-26 1.53773104e-07] [ 3.10735811e-08 -2.94402830e-26 1.53773104e-07] [-3.10735811e-08 2.94402830e-26 -1.53773104e-07] [ 3.10735811e-08 2.94291522e-26 -1.53773104e-07] [-1.11308212e-29 -1.53773104e-07 3.10735811e-08] [ 8.34811593e-30 -1.53773104e-07 -3.10735811e-08] [-2.78270531e-30 1.53773104e-07 3.10735811e-08] [ 5.56541062e-30 1.53773104e-07 -3.10735811e-08] [-1.53773104e-07 -3.10735811e-08 5.95356321e-27] [-1.53773104e-07 3.10735811e-08 -5.95078051e-27] [ 1.53773104e-07 -3.10735811e-08 5.95078051e-27] [ 1.53773104e-07 3.10735811e-08 -5.95356321e-27]] stress = [-1.36196567e-10 -1.36196567e-10 -1.36196567e-10 -3.67399642e-29 7.33758465e-35 -2.80375657e-53] energy per atom = -17.77390707408566 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0