element(s): ['O', 'Si'] AFLOW prototype label: A2B_cF144_210_fg_g Parameter names: ['a', 'x1', 'y2', 'y3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['11.5861', '0.84180636', '0.29353498', '0.9957676'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'Si'] representative atom coordinates = [[0.84180636 0. 0. ] [0.125 0.79353498 0.45646502] [0.125 0.9957676 0.2542324 ]] spacegroup = 210 cell = [[11.5861, 0, 0], [0, 11.5861, 0], [0, 0, 11.5861]] ========================================= Step Time Energy fmax BFGS: 0 15:22:52 -1182.035280 8.5227 BFGS: 1 15:22:52 -1202.447722 7.2183 BFGS: 2 15:22:53 -1207.653095 7.0821 BFGS: 3 15:22:54 -1212.675218 6.9900 BFGS: 4 15:22:54 -1217.762704 6.9047 BFGS: 5 15:22:55 -1222.869716 6.8253 BFGS: 6 15:22:55 -1227.950487 6.7454 BFGS: 7 15:22:56 -1232.963391 6.6605 BFGS: 8 15:22:56 -1237.874989 6.5747 BFGS: 9 15:22:56 -1242.656255 6.4886 BFGS: 10 15:22:57 -1247.286897 6.4027 BFGS: 11 15:22:57 -1251.756627 6.4008 BFGS: 12 15:22:58 -1256.053926 6.9952 BFGS: 13 15:22:58 -1260.183702 7.5587 BFGS: 14 15:22:58 -1264.150998 8.0903 BFGS: 15 15:22:59 -1267.963536 8.5894 BFGS: 16 15:22:59 -1271.631229 9.0533 BFGS: 17 15:22:59 -1275.161119 9.4866 BFGS: 18 15:23:00 -1278.567555 9.8878 BFGS: 19 15:23:00 -1281.863620 10.2541 BFGS: 20 15:23:00 -1285.060182 10.5933 BFGS: 21 15:23:01 -1288.168499 10.8963 BFGS: 22 15:23:01 -1291.196761 11.1764 BFGS: 23 15:23:01 -1294.153831 11.4283 BFGS: 24 15:23:02 -1297.049585 11.6531 BFGS: 25 15:23:02 -1299.893770 11.8516 BFGS: 26 15:23:02 -1302.696160 12.0249 BFGS: 27 15:23:03 -1305.466694 12.1740 BFGS: 28 15:23:03 -1308.220184 12.2966 BFGS: 29 15:23:03 -1310.967231 12.4061 BFGS: 30 15:23:04 -1313.532162 12.6390 BFGS: 31 15:23:04 -1316.011669 12.9052 BFGS: 32 15:23:04 -1318.470445 13.1606 BFGS: 33 15:23:05 -1320.897796 13.4111 BFGS: 34 15:23:05 -1323.296579 13.6547 BFGS: 35 15:23:05 -1325.668688 13.8906 BFGS: 36 15:23:06 -1328.016393 14.1177 BFGS: 37 15:23:06 -1330.342059 14.3356 BFGS: 38 15:23:07 -1332.647967 14.5437 BFGS: 39 15:23:07 -1334.936193 14.7419 BFGS: 40 15:23:08 -1337.208548 14.9302 BFGS: 41 15:23:08 -1339.466564 15.1086 BFGS: 42 15:23:08 -1341.711870 15.2779 BFGS: 43 15:23:09 -1343.947777 15.4356 BFGS: 44 15:23:09 -1346.169423 15.5859 BFGS: 45 15:23:10 -1348.379755 15.7281 BFGS: 46 15:23:10 -1350.579885 15.8624 BFGS: 47 15:23:10 -1352.770380 15.9891 BFGS: 48 15:23:10 -1354.951615 16.1087 BFGS: 49 15:23:11 -1357.123883 16.2215 BFGS: 50 15:23:11 -1359.287425 16.3281 BFGS: 51 15:23:12 -1361.442457 16.4288 BFGS: 52 15:23:13 -1363.589490 16.5309 BFGS: 53 15:23:13 -1365.736372 16.6162 BFGS: 54 15:23:14 -1367.867925 16.7006 BFGS: 55 15:23:14 -1369.990084 16.7816 BFGS: 56 15:23:15 -1372.104399 16.8587 BFGS: 57 15:23:15 -1374.211357 16.9321 BFGS: 58 15:23:16 -1376.311193 17.0018 BFGS: 59 15:23:16 -1378.404087 17.0683 BFGS: 60 15:23:17 -1380.490206 17.1316 BFGS: 61 15:23:17 -1382.569717 17.1921 BFGS: 62 15:23:18 -1384.642789 17.2498 BFGS: 63 15:23:18 -1386.709591 17.3051 BFGS: 64 15:23:19 -1388.770293 17.3581 BFGS: 65 15:23:19 -1390.825066 17.4088 BFGS: 66 15:23:20 -1392.874081 17.4576 BFGS: 67 15:23:21 -1394.917508 17.5045 BFGS: 68 15:23:21 -1396.955516 17.5496 BFGS: 69 15:23:22 -1398.988273 17.5931 BFGS: 70 15:23:23 -1401.015945 17.6351 BFGS: 71 15:23:23 -1403.038697 17.6756 BFGS: 72 15:23:24 -1405.056692 17.7149 BFGS: 73 15:23:25 -1407.070088 17.7528 BFGS: 74 15:23:25 -1409.079043 17.7897 BFGS: 75 15:23:26 -1411.083712 17.8254 BFGS: 76 15:23:26 -1413.084246 17.8601 BFGS: 77 15:23:27 -1415.080829 17.8885 BFGS: 78 15:23:28 -1417.069217 17.9234 BFGS: 79 15:23:28 -1419.056813 17.9559 BFGS: 80 15:23:29 -1421.041468 17.9874 BFGS: 81 15:23:30 -1423.022925 18.0181 BFGS: 82 15:23:30 -1425.001239 18.0481 BFGS: 83 15:23:31 -1426.976515 18.0775 BFGS: 84 15:23:31 -1428.948865 18.1063 BFGS: 85 15:23:32 -1430.918400 18.1345 BFGS: 86 15:23:32 -1432.885227 18.1622 BFGS: 87 15:23:33 -1434.849452 18.1893 BFGS: 88 15:23:33 -1436.811177 18.2160 BFGS: 89 15:23:34 -1438.770502 18.2422 BFGS: 90 15:23:34 -1440.727524 18.2681 BFGS: 91 15:23:35 -1442.682337 18.2935 BFGS: 92 15:23:35 -1444.635033 18.3185 BFGS: 93 15:23:35 -1446.585699 18.3432 BFGS: 94 15:23:36 -1448.534423 18.3675 BFGS: 95 15:23:36 -1450.481285 18.3916 BFGS: 96 15:23:37 -1452.426366 18.4153 BFGS: 97 15:23:37 -1454.369743 18.4387 BFGS: 98 15:23:37 -1456.311491 18.4619 BFGS: 99 15:23:38 -1458.251679 18.5019 BFGS: 100 15:23:38 -1460.191989 18.5517 BFGS: 101 15:23:39 -1462.133822 18.6009 BFGS: 102 15:23:39 -1464.072762 18.6500 BFGS: 103 15:23:40 -1466.010008 18.6990 BFGS: 104 15:23:40 -1467.945814 18.7478 BFGS: 105 15:23:40 -1469.880282 18.7964 BFGS: 106 15:23:41 -1471.813845 18.8502 BFGS: 107 15:23:41 -1473.745622 18.8987 BFGS: 108 15:23:42 -1475.677662 18.9468 BFGS: 109 15:23:42 -1477.608712 18.9946 BFGS: 110 15:23:42 -1479.538636 19.0423 BFGS: 111 15:23:43 -1481.467698 19.0906 BFGS: 112 15:23:43 -1483.389821 19.1393 BFGS: 113 15:23:44 -1485.315272 19.1869 BFGS: 114 15:23:44 -1487.240415 19.2343 BFGS: 115 15:23:45 -1489.164678 19.2816 BFGS: 116 15:23:45 -1491.088913 19.3197 BFGS: 117 15:23:45 -1493.025453 19.3641 BFGS: 118 15:23:46 -1494.950349 19.4105 BFGS: 119 15:23:46 -1496.872275 19.4572 BFGS: 120 15:23:47 -1498.793008 19.5039 BFGS: 121 15:23:47 -1500.712946 19.5505 BFGS: 122 15:23:47 -1502.632213 19.5971 BFGS: 123 15:23:48 -1504.550874 19.6436 BFGS: 124 15:23:48 -1506.468981 19.6900 BFGS: 125 15:23:49 -1508.386578 19.7364 BFGS: 126 15:23:49 -1510.303706 19.7828 BFGS: 127 15:23:50 -1512.220404 19.8291 BFGS: 128 15:23:50 -1514.136707 19.8753 BFGS: 129 15:23:51 -1516.052649 19.9215 BFGS: 130 15:23:51 -1517.968259 19.9676 BFGS: 131 15:23:51 -1519.883568 20.0137 BFGS: 132 15:23:52 -1521.798602 20.0597 BFGS: 133 15:23:52 -1523.713386 20.1057 BFGS: 134 15:23:52 -1525.627946 20.1517 BFGS: 135 15:23:53 -1527.542304 20.1975 BFGS: 136 15:23:53 -1529.456482 20.2434 BFGS: 137 15:23:53 -1531.370502 20.2892 BFGS: 138 15:23:54 -1533.284383 20.3349 BFGS: 139 15:23:54 -1535.198145 20.3806 BFGS: 140 15:23:55 -1537.111807 20.4262 BFGS: 141 15:23:55 -1539.025387 20.4717 BFGS: 142 15:23:55 -1540.938904 20.5172 BFGS: 143 15:23:56 -1542.852375 20.5627 BFGS: 144 15:23:56 -1544.765818 20.6080 BFGS: 145 15:23:57 -1546.679251 20.6533 BFGS: 146 15:23:58 -1548.592690 20.6985 BFGS: 147 15:23:58 -1550.506153 20.7437 BFGS: 148 15:23:59 -1552.419658 20.7888 BFGS: 149 15:23:59 -1554.333223 20.8337 BFGS: 150 15:24:00 -1556.247302 20.8717 BFGS: 151 15:24:00 -1558.168893 20.9150 BFGS: 152 15:24:01 -1560.088195 20.9587 BFGS: 153 15:24:01 -1562.005837 21.0026 BFGS: 154 15:24:02 -1563.922291 21.0467 BFGS: 155 15:24:02 -1565.837914 21.0907 BFGS: 156 15:24:03 -1567.752979 21.1348 BFGS: 157 15:24:04 -1569.667695 21.1788 BFGS: 158 15:24:04 -1571.582227 21.2228 BFGS: 159 15:24:05 -1573.496705 21.2667 BFGS: 160 15:24:05 -1575.411235 21.3105 BFGS: 161 15:24:06 -1577.325905 21.3541 BFGS: 162 15:24:06 -1579.240790 21.3975 BFGS: 163 15:24:07 -1581.155953 21.4408 BFGS: 164 15:24:07 -1583.071453 21.4839 BFGS: 165 15:24:08 -1584.987343 21.5268 BFGS: 166 15:24:08 -1586.903675 21.5694 BFGS: 167 15:24:08 -1588.820498 21.6118 BFGS: 168 15:24:09 -1590.737859 21.6540 BFGS: 169 15:24:09 -1592.655809 21.6958 BFGS: 170 15:24:10 -1594.574399 21.7374 BFGS: 171 15:24:10 -1596.493679 21.7786 BFGS: 172 15:24:11 -1598.416106 21.8310 BFGS: 173 15:24:11 -1600.330869 21.8735 BFGS: 174 15:24:11 -1602.249069 21.9151 BFGS: 175 15:24:12 -1604.170212 21.9559 BFGS: 176 15:24:12 -1606.093921 21.9960 BFGS: 177 15:24:13 -1608.019911 22.0354 BFGS: 178 15:24:13 -1609.947978 22.0740 BFGS: 179 15:24:14 -1611.877984 22.1119 BFGS: 180 15:24:14 -1613.809954 22.1491 BFGS: 181 15:24:15 -1615.742932 22.1859 BFGS: 182 15:24:15 -1617.677680 22.2218 BFGS: 183 15:24:15 -1619.614261 22.2570 BFGS: 184 15:24:16 -1621.552767 22.2913 BFGS: 185 15:24:16 -1623.493317 22.3246 BFGS: 186 15:24:17 -1625.436058 22.3569 BFGS: 187 15:24:17 -1627.381170 22.3880 BFGS: 188 15:24:17 -1629.328865 22.4179 BFGS: 189 15:24:18 -1631.279392 22.4464 BFGS: 190 15:24:18 -1633.233045 22.4734 BFGS: 191 15:24:19 -1635.190167 22.4987 BFGS: 192 15:24:19 -1637.151160 22.5220 BFGS: 193 15:24:20 -1639.116502 22.5431 BFGS: 194 15:24:20 -1641.086754 22.5616 BFGS: 195 15:24:20 -1643.062589 22.5773 BFGS: 196 15:24:21 -1645.044812 22.5897 BFGS: 197 15:24:21 -1647.034397 22.5980 BFGS: 198 15:24:22 -1649.032527 22.6017 BFGS: 199 15:24:22 -1651.040653 22.5999 BFGS: 200 15:24:23 -1653.060559 22.5913 BFGS: 201 15:24:23 -1655.094441 22.5745 BFGS: 202 15:24:24 -1657.146914 22.5476 BFGS: 203 15:24:24 -1659.214219 22.5099 BFGS: 204 15:24:25 -1661.305305 22.4575 BFGS: 205 15:24:26 -1663.424336 22.3884 BFGS: 206 15:24:26 -1665.576134 22.3023 BFGS: 207 15:24:27 -1667.767789 22.1999 BFGS: 208 15:24:27 -1670.012284 22.0806 BFGS: 209 15:24:28 -1672.330012 21.9398 BFGS: 210 15:24:28 -1674.747123 21.7793 BFGS: 211 15:24:29 -1677.295511 21.5741 BFGS: 212 15:24:29 -1679.972388 21.3467 BFGS: 213 15:24:30 -1682.961119 21.0306 BFGS: 214 15:24:30 -1686.043201 20.7223 BFGS: 215 15:24:31 -1690.112268 20.1315 BFGS: 216 15:24:31 -1693.646264 19.7528 BFGS: 217 15:24:32 -1700.069389 18.6461 BFGS: 218 15:24:32 -1707.842272 17.8676 BFGS: 219 15:24:33 -1716.168222 16.9293 BFGS: 220 15:24:33 -1726.028398 15.6020 BFGS: 221 15:24:34 -1735.528733 14.1546 BFGS: 222 15:24:34 -1745.627617 12.3465 BFGS: 223 15:24:35 -1753.743655 10.7654 BFGS: 224 15:24:35 -1761.551582 9.5770 BFGS: 225 15:24:36 -1767.210006 10.1764 BFGS: 226 15:24:36 -1772.755991 10.8692 BFGS: 227 15:24:37 -1776.512913 11.2856 BFGS: 228 15:24:38 -1780.559571 11.8986 BFGS: 229 15:24:38 -1783.316067 12.2092 BFGS: 230 15:24:39 -1785.968995 12.5835 BFGS: 231 15:24:39 -1788.310576 12.9819 BFGS: 232 15:24:39 -1790.278531 13.3187 BFGS: 233 15:24:40 -1791.995191 13.6042 BFGS: 234 15:24:41 -1793.548072 13.8408 BFGS: 235 15:24:41 -1794.997991 14.0411 BFGS: 236 15:24:42 -1796.388076 14.2128 BFGS: 237 15:24:42 -1797.746491 14.3568 BFGS: 238 15:24:43 -1799.090056 14.4902 BFGS: 239 15:24:43 -1800.428699 14.6184 BFGS: 240 15:24:44 -1801.765695 14.7371 BFGS: 241 15:24:44 -1803.119330 14.8506 BFGS: 242 15:24:45 -1804.515003 14.9575 BFGS: 243 15:24:45 -1805.974395 15.0568 BFGS: 244 15:24:46 -1807.512602 15.1482 BFGS: 245 15:24:46 -1809.137329 15.2318 BFGS: 246 15:24:47 -1810.849774 15.3080 BFGS: 247 15:24:47 -1812.646390 15.3776 BFGS: 248 15:24:48 -1814.520718 15.4413 BFGS: 249 15:24:48 -1816.464899 15.4999 BFGS: 250 15:24:49 -1818.470737 15.5542 BFGS: 251 15:24:49 -1820.530342 15.6047 BFGS: 252 15:24:50 -1822.636482 15.6519 BFGS: 253 15:24:51 -1824.782729 15.6963 BFGS: 254 15:24:51 -1826.963474 15.7382 BFGS: 255 15:24:52 -1829.174628 15.7861 BFGS: 256 15:24:52 -1831.411406 15.8242 BFGS: 257 15:24:52 -1833.670398 15.8607 BFGS: 258 15:24:53 -1835.948586 15.8956 BFGS: 259 15:24:53 -1838.243414 15.9293 BFGS: 260 15:24:54 -1840.552724 15.9640 BFGS: 261 15:24:54 -1842.875042 15.9953 BFGS: 262 15:24:55 -1845.208431 16.0256 BFGS: 263 15:24:55 -1847.551559 16.0551 BFGS: 264 15:24:56 -1849.903287 16.0836 BFGS: 265 15:24:56 -1852.263480 16.1172 BFGS: 266 15:24:57 -1854.630372 16.1446 BFGS: 267 15:24:57 -1857.004218 16.1757 BFGS: 268 15:24:58 -1859.383537 16.2018 BFGS: 269 15:24:58 -1861.767854 16.2273 BFGS: 270 15:24:59 -1864.156674 16.2521 BFGS: 271 15:24:59 -1866.549566 16.2763 BFGS: 272 15:24:59 -1868.946151 16.3001 BFGS: 273 15:25:00 -1871.346097 16.3233 BFGS: 274 15:25:00 -1873.749112 16.3459 BFGS: 275 15:25:01 -1876.154937 16.3682 BFGS: 276 15:25:01 -1878.563343 16.3899 BFGS: 277 15:25:02 -1880.974125 16.4113 BFGS: 278 15:25:02 -1883.387101 16.4322 BFGS: 279 15:25:03 -1885.802108 16.4527 BFGS: 280 15:25:03 -1888.218998 16.4728 BFGS: 281 15:25:04 -1890.637709 16.4971 BFGS: 282 15:25:04 -1893.058746 16.5166 BFGS: 283 15:25:05 -1895.481318 16.5357 BFGS: 284 15:25:05 -1897.905326 16.5544 BFGS: 285 15:25:05 -1900.330680 16.5728 BFGS: 286 15:25:06 -1902.757299 16.5908 BFGS: 287 15:25:06 -1905.185105 16.6086 BFGS: 288 15:25:07 -1907.614895 16.6318 BFGS: 289 15:25:07 -1910.045754 16.6491 BFGS: 290 15:25:08 -1912.477627 16.6660 BFGS: 291 15:25:08 -1914.910460 16.6826 BFGS: 292 15:25:09 -1917.344204 16.6989 BFGS: 293 15:25:09 -1919.778810 16.7149 BFGS: 294 15:25:10 -1922.214237 16.7306 BFGS: 295 15:25:10 -1924.650444 16.7461 BFGS: 296 15:25:11 -1927.087395 16.7613 BFGS: 297 15:25:11 -1929.525057 16.7762 BFGS: 298 15:25:11 -1931.963396 16.7908 BFGS: 299 15:25:12 -1934.402385 16.8052 BFGS: 300 15:25:13 -1936.841996 16.8193 BFGS: 301 15:25:13 -1939.282204 16.8332 BFGS: 302 15:25:14 -1941.722987 16.8468 BFGS: 303 15:25:15 -1944.164324 16.8602 BFGS: 304 15:25:15 -1946.606194 16.8733 BFGS: 305 15:25:16 -1949.048582 16.8862 BFGS: 306 15:25:17 -1951.491470 16.8989 BFGS: 307 15:25:17 -1953.934845 16.9113 BFGS: 308 15:25:18 -1956.379200 16.9294 BFGS: 309 15:25:18 -1958.824295 16.9413 BFGS: 310 15:25:18 -1961.269839 16.9530 BFGS: 311 15:25:19 -1963.715823 16.9645 BFGS: 312 15:25:19 -1966.162242 16.9757 BFGS: 313 15:25:19 -1968.609091 16.9868 BFGS: 314 15:25:20 -1971.056366 16.9976 BFGS: 315 15:25:20 -1973.504066 17.0082 BFGS: 316 15:25:21 -1975.952190 17.0185 BFGS: 317 15:25:21 -1978.400739 17.0287 BFGS: 318 15:25:22 -1980.849969 17.0446 BFGS: 319 15:25:22 -1983.300497 17.0544 BFGS: 320 15:25:23 -1985.751496 17.0641 BFGS: 321 15:25:23 -1988.202974 17.0736 BFGS: 322 15:25:24 -1990.654940 17.0828 BFGS: 323 15:25:24 -1993.107403 17.0918 BFGS: 324 15:25:24 -1995.560376 17.1006 BFGS: 325 15:25:25 -1998.013873 17.1092 BFGS: 326 15:25:25 -2000.467911 17.1176 BFGS: 327 15:25:25 -2002.924224 17.1377 BFGS: 328 15:25:26 -2005.381413 17.1457 BFGS: 329 15:25:26 -2007.839215 17.1535 BFGS: 330 15:25:27 -2010.297760 17.1658 BFGS: 331 15:25:27 -2012.757591 17.1732 BFGS: 332 15:25:27 -2015.218114 17.1804 BFGS: 333 15:25:28 -2017.679358 17.1873 BFGS: 334 15:25:28 -2020.141354 17.1941 BFGS: 335 15:25:29 -2022.604136 17.2007 BFGS: 336 15:25:29 -2025.067739 17.2070 BFGS: 337 15:25:30 -2027.532200 17.2132 BFGS: 338 15:25:30 -2029.997557 17.2191 BFGS: 339 15:25:31 -2032.463852 17.2248 BFGS: 340 15:25:31 -2034.931126 17.2304 BFGS: 341 15:25:32 -2037.399422 17.2357 BFGS: 342 15:25:32 -2039.868785 17.2408 BFGS: 343 15:25:33 -2042.339262 17.2457 BFGS: 344 15:25:33 -2044.810897 17.2503 BFGS: 345 15:25:34 -2047.283874 17.2607 BFGS: 346 15:25:34 -2049.759239 17.2651 BFGS: 347 15:25:35 -2052.235932 17.2692 BFGS: 348 15:25:35 -2054.713997 17.2731 BFGS: 349 15:25:36 -2057.193476 17.2767 BFGS: 350 15:25:36 -2059.674412 17.2801 BFGS: 351 15:25:36 -2062.156844 17.2832 BFGS: 352 15:25:37 -2064.640806 17.2861 BFGS: 353 15:25:38 -2067.126333 17.2886 BFGS: 354 15:25:38 -2069.614431 17.2969 BFGS: 355 15:25:39 -2072.104295 17.2990 BFGS: 356 15:25:39 -2074.595808 17.3007 BFGS: 357 15:25:40 -2077.088981 17.3021 BFGS: 358 15:25:40 -2079.583816 17.3031 BFGS: 359 15:25:41 -2082.080311 17.3037 BFGS: 360 15:25:41 -2084.578452 17.3040 BFGS: 361 15:25:42 -2087.078222 17.3039 BFGS: 362 15:25:42 -2089.579590 17.3033 BFGS: 363 15:25:43 -2092.082521 17.3023 BFGS: 364 15:25:43 -2094.586972 17.3007 BFGS: 365 15:25:44 -2097.092898 17.2987 BFGS: 366 15:25:44 -2099.600252 17.2962 BFGS: 367 15:25:45 -2102.109010 17.2931 BFGS: 368 15:25:45 -2104.619209 17.2895 BFGS: 369 15:25:45 -2107.131800 17.2915 BFGS: 370 15:25:46 -2109.647084 17.2871 BFGS: 371 15:25:46 -2112.163612 17.2821 BFGS: 372 15:25:47 -2114.681069 17.2763 BFGS: 373 15:25:48 -2117.199182 17.2698 BFGS: 374 15:25:48 -2119.717681 17.2624 BFGS: 375 15:25:49 -2122.236293 17.2540 BFGS: 376 15:25:49 -2124.754730 17.2446 BFGS: 377 15:25:50 -2127.272694 17.2342 BFGS: 378 15:25:50 -2129.789876 17.2226 BFGS: 379 15:25:51 -2132.305956 17.2098 BFGS: 380 15:25:52 -2134.820603 17.1958 BFGS: 381 15:25:52 -2137.333479 17.1805 BFGS: 382 15:25:53 -2139.844236 17.1637 BFGS: 383 15:25:54 -2142.352522 17.1455 BFGS: 384 15:25:54 -2144.857980 17.1258 BFGS: 385 15:25:55 -2147.360427 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30.1662 BFGS: 686 15:28:16 -3186.799380 30.3137 BFGS: 687 15:28:17 -3188.192404 30.5143 BFGS: 688 15:28:17 -3189.587778 30.6675 BFGS: 689 15:28:18 -3190.961625 30.8666 BFGS: 690 15:28:19 -3192.336279 31.0279 BFGS: 691 15:28:20 -3193.691091 31.2248 BFGS: 692 15:28:21 -3195.044719 31.3865 BFGS: 693 15:28:21 -3196.380087 31.5842 BFGS: 694 15:28:22 -3197.713850 31.7476 BFGS: 695 15:28:23 -3199.029679 31.9469 BFGS: 696 15:28:23 -3200.343896 32.1110 BFGS: 697 15:28:24 -3201.640146 32.3110 BFGS: 698 15:28:25 -3202.932515 32.4845 BFGS: 699 15:28:25 -3204.209502 32.6871 BFGS: 700 15:28:27 -3205.484922 32.8522 BFGS: 701 15:28:28 -3206.742054 33.0590 BFGS: 702 15:28:30 -3207.998843 33.2213 BFGS: 703 15:28:32 -3209.235833 33.4340 BFGS: 704 15:28:34 -3210.474297 33.5914 BFGS: 705 15:28:35 -3211.691403 33.8123 BFGS: 706 15:28:35 -3212.910039 33.9722 BFGS: 707 15:28:37 -3214.107621 34.1926 BFGS: 708 15:28:38 -3215.308417 34.3444 BFGS: 709 15:28:38 -3216.484924 34.5759 BFGS: 710 15:28:38 -3217.669534 34.7162 BFGS: 711 15:28:39 -3218.821251 34.9769 BFGS: 712 15:28:39 -3219.989793 35.0854 BFGS: 713 15:28:39 -3221.119942 35.3596 BFGS: 714 15:28:40 -3222.269420 35.4610 BFGS: 715 15:28:40 -3223.379991 35.7362 BFGS: 716 15:28:40 -3224.507841 35.8450 BFGS: 717 15:28:40 -3225.600786 36.1087 BFGS: 718 15:28:40 -3226.705692 36.2341 BFGS: 719 15:28:41 -3227.781569 36.4819 BFGS: 720 15:28:41 -3228.863953 36.6185 BFGS: 721 15:28:41 -3229.920633 36.8640 BFGS: 722 15:28:41 -3230.981994 37.0100 BFGS: 723 15:28:41 -3232.020878 37.2413 BFGS: 724 15:28:42 -3233.059972 37.4004 BFGS: 725 15:28:42 -3234.080144 37.6218 BFGS: 726 15:28:42 -3235.097471 37.7898 BFGS: 727 15:28:42 -3236.098429 38.0046 BFGS: 728 15:28:42 -3237.093727 38.1827 BFGS: 729 15:28:43 -3238.074855 38.3897 BFGS: 730 15:28:43 -3239.048824 38.5708 BFGS: 731 15:28:43 -3240.009231 38.7758 BFGS: 732 15:28:43 -3240.962683 38.9586 BFGS: 733 15:28:44 -3241.900656 39.1738 BFGS: 734 15:28:44 -3242.832837 39.3470 BFGS: 735 15:28:44 -3243.749424 39.5607 BFGS: 736 15:28:44 -3244.659521 39.7351 BFGS: 737 15:28:44 -3245.554243 39.9480 BFGS: 738 15:28:45 -3246.441997 40.1227 BFGS: 739 15:28:45 -3247.314379 40.3357 BFGS: 740 15:28:45 -3248.180248 40.5098 BFGS: 741 15:28:45 -3249.029390 40.7254 BFGS: 742 15:28:45 -3249.871863 40.8935 BFGS: 743 15:28:46 -3250.699402 41.1117 BFGS: 744 15:28:47 -3251.518212 41.2852 BFGS: 745 15:28:47 -3252.321685 41.4952 BFGS: 746 15:28:48 -3253.116992 41.6699 BFGS: 747 15:28:48 -3253.896891 41.8777 BFGS: 748 15:28:49 -3254.667224 42.0625 BFGS: 749 15:28:49 -3255.424638 42.2620 BFGS: 750 15:28:50 -3256.170624 42.4441 BFGS: 751 15:28:50 -3256.902382 42.6467 BFGS: 752 15:28:51 -3257.623391 42.8251 BFGS: 753 15:28:51 -3258.329402 43.0312 BFGS: 754 15:28:52 -3259.024962 43.2041 BFGS: 755 15:28:52 -3259.704485 43.4158 BFGS: 756 15:28:52 -3260.374160 43.5800 BFGS: 757 15:28:53 -3261.026345 43.8012 BFGS: 758 15:28:53 -3261.669756 43.9515 BFGS: 759 15:28:54 -3262.293597 44.1881 BFGS: 760 15:28:55 -3262.910406 44.3168 BFGS: 761 15:28:55 -3263.504969 44.5730 BFGS: 762 15:28:56 -3264.094286 44.6830 BFGS: 763 15:28:56 -3264.659119 44.9607 BFGS: 764 15:28:59 -3265.220450 45.0391 BFGS: 765 15:29:00 -3265.754312 45.3422 BFGS: 766 15:29:00 -3266.286057 45.3947 BFGS: 767 15:29:01 -3266.789099 45.7130 BFGS: 768 15:29:01 -3267.289673 45.7715 BFGS: 769 15:29:03 -3267.763355 46.0635 BFGS: 770 15:29:03 -3268.230812 46.1453 BFGS: 771 15:29:04 -3268.674472 46.4058 BFGS: 772 15:29:05 -3269.108003 46.5229 BFGS: 773 15:29:06 -3269.520673 46.7533 BFGS: 774 15:29:06 -3269.920862 46.8917 BFGS: 775 15:29:07 -3270.300989 47.1156 BFGS: 776 15:29:07 -3270.666916 47.2573 BFGS: 777 15:29:08 -3271.013689 47.4705 BFGS: 778 15:29:08 -3271.344532 47.6232 BFGS: 779 15:29:08 -3271.656456 47.8163 BFGS: 780 15:29:09 -3271.951321 47.9856 BFGS: 781 15:29:10 -3272.227586 48.1657 BFGS: 782 15:29:10 -3272.485447 48.3352 BFGS: 783 15:29:11 -3272.724149 48.5137 BFGS: 784 15:29:11 -3272.943738 48.6831 BFGS: 785 15:29:11 -3273.143559 48.8608 BFGS: 786 15:29:12 -3273.323566 49.0298 BFGS: 787 15:29:12 -3273.483503 49.2094 BFGS: 788 15:29:13 -3273.622692 49.3773 BFGS: 789 15:29:13 -3273.740807 49.5585 BFGS: 790 15:29:14 -3273.837712 49.7254 BFGS: 791 15:29:14 -3273.912752 49.9169 BFGS: 792 15:29:14 -3273.965787 50.0776 BFGS: 793 15:29:15 -3273.991019 50.2452 BFGS: 794 15:29:15 -3274.000444 50.2991 BFGS: 795 15:29:16 -3274.003611 50.4212 BFGS: 796 15:29:16 -3274.008380 50.4792 BFGS: 797 15:29:16 -3274.012186 50.6735 BFGS: 798 15:29:17 -3274.024338 50.9139 BFGS: 799 15:29:18 -3274.046061 51.2045 BFGS: 800 15:29:18 -3274.086058 51.4253 BFGS: 801 15:29:18 -3274.172856 51.6080 BFGS: 802 15:29:19 -3274.382338 51.7287 BFGS: 803 15:29:19 -3274.726942 51.7467 BFGS: 804 15:29:20 -3275.280618 51.7056 BFGS: 805 15:29:20 -3276.103967 51.6273 BFGS: 806 15:29:21 -3277.253007 51.5208 BFGS: 807 15:29:21 -3278.784130 51.3890 BFGS: 808 15:29:22 -3280.758134 51.2304 BFGS: 809 15:29:23 -3283.232306 51.0485 BFGS: 810 15:29:24 -3286.305565 50.8332 BFGS: 811 15:29:24 -3290.067391 50.5864 BFGS: 812 15:29:25 -3294.641278 50.3015 BFGS: 813 15:29:25 -3300.182431 49.9722 BFGS: 814 15:29:26 -3306.896181 49.5845 BFGS: 815 15:29:26 -3314.988059 49.1436 BFGS: 816 15:29:26 -3324.884104 48.6213 BFGS: 817 15:29:27 -3337.243919 47.9793 BFGS: 818 15:29:27 -3352.653503 47.1910 BFGS: 819 15:29:28 -3372.761675 46.1625 BFGS: 820 15:29:28 -3399.535975 44.7760 BFGS: 821 15:29:28 -3435.972718 42.7802 BFGS: 822 15:29:29 -3483.756243 39.7751 BFGS: 823 15:29:29 -3528.152431 36.1396 BFGS: 824 15:29:29 -3554.360783 32.8849 BFGS: 825 15:29:30 -3570.423334 29.7963 BFGS: 826 15:29:30 -3582.668828 26.4487 BFGS: 827 15:29:30 -3593.108265 22.6688 BFGS: 828 15:29:31 -3602.383299 18.2973 BFGS: 829 15:29:31 -3610.557360 14.3141 BFGS: 830 15:29:31 -3617.421726 9.6254 BFGS: 831 15:29:32 -3620.351352 5.0694 BFGS: 832 15:29:32 -3621.401325 3.3914 BFGS: 833 15:29:33 -3622.063830 2.7170 BFGS: 834 15:29:34 -3622.642837 2.2568 BFGS: 835 15:29:34 -3623.152698 2.0545 BFGS: 836 15:29:35 -3623.597477 1.8334 BFGS: 837 15:29:35 -3623.977231 1.5678 BFGS: 838 15:29:36 -3624.291186 1.2769 BFGS: 839 15:29:36 -3624.538311 0.9706 BFGS: 840 15:29:36 -3624.717482 0.6545 BFGS: 841 15:29:37 -3624.827497 0.3319 BFGS: 842 15:29:37 -3624.867926 0.0262 BFGS: 843 15:29:38 -3624.868086 0.0049 BFGS: 844 15:29:38 -3624.868087 0.0027 BFGS: 845 15:29:39 -3624.868087 0.0002 BFGS: 846 15:29:40 -3624.868087 0.0000 BFGS: 847 15:29:41 -3624.868087 0.0000 BFGS: 848 15:29:41 -3624.868087 0.0000 BFGS: 849 15:29:43 -3624.868087 0.0000 BFGS: 850 15:29:44 -3624.868087 0.0000 Minimization converged after 850 steps. Maximum force component: 3.0841518511253396e-09 eV/Angstrom Maximum stress component: 5.201705632921824e-11 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', '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 = [[8.89429428e-01 6.27087655e-32 0.00000000e+00] [1.10570572e-01 5.00000000e-01 5.00000000e-01] [6.10570572e-01 5.00000000e-01 0.00000000e+00] [3.89429428e-01 6.60890965e-32 5.00000000e-01] [1.00000000e+00 8.89429428e-01 1.53262930e-31] [5.00000000e-01 1.10570572e-01 5.00000000e-01] [1.00000000e+00 6.10570572e-01 5.00000000e-01] [5.00000000e-01 3.89429428e-01 4.43862267e-32] [1.00000000e+00 0.00000000e+00 8.89429428e-01] [5.00000000e-01 5.00000000e-01 1.10570572e-01] [5.00000000e-01 3.93033245e-32 6.10570572e-01] [1.00000000e+00 5.00000000e-01 3.89429428e-01] [7.50000000e-01 1.39429428e-01 7.50000000e-01] [2.50000000e-01 3.60570572e-01 2.50000000e-01] [2.50000000e-01 8.60570572e-01 7.50000000e-01] [7.50000000e-01 6.39429428e-01 2.50000000e-01] [6.39429428e-01 2.50000000e-01 7.50000000e-01] [8.60570572e-01 7.50000000e-01 2.50000000e-01] [3.60570572e-01 2.50000000e-01 2.50000000e-01] [1.39429428e-01 7.50000000e-01 7.50000000e-01] [7.50000000e-01 2.50000000e-01 8.60570572e-01] [2.50000000e-01 7.50000000e-01 6.39429428e-01] [7.50000000e-01 7.50000000e-01 1.39429428e-01] [2.50000000e-01 2.50000000e-01 3.60570572e-01] [8.89429428e-01 5.00000000e-01 5.00000000e-01] [1.10570572e-01 0.00000000e+00 1.21792619e-32] [6.10570572e-01 0.00000000e+00 5.00000000e-01] [3.89429428e-01 5.00000000e-01 0.00000000e+00] [1.00000000e+00 3.89429428e-01 5.00000000e-01] [5.00000000e-01 6.10570572e-01 0.00000000e+00] [1.00000000e+00 1.10570572e-01 0.00000000e+00] [5.00000000e-01 8.89429428e-01 5.00000000e-01] [6.39429428e-01 7.50000000e-01 2.50000000e-01] [8.60570572e-01 2.50000000e-01 7.50000000e-01] [3.60570572e-01 7.50000000e-01 7.50000000e-01] [1.39429428e-01 2.50000000e-01 2.50000000e-01] [7.50000000e-01 7.50000000e-01 3.60570572e-01] [2.50000000e-01 2.50000000e-01 1.39429428e-01] [7.50000000e-01 2.50000000e-01 6.39429428e-01] [2.50000000e-01 7.50000000e-01 8.60570572e-01] [5.00000000e-01 0.00000000e+00 3.89429428e-01] [1.00000000e+00 5.00000000e-01 6.10570572e-01] [1.00000000e+00 7.93455669e-32 1.10570572e-01] [5.00000000e-01 5.00000000e-01 8.89429428e-01] [2.50000000e-01 1.39429428e-01 2.50000000e-01] [7.50000000e-01 3.60570572e-01 7.50000000e-01] [7.50000000e-01 8.60570572e-01 2.50000000e-01] [2.50000000e-01 6.39429428e-01 7.50000000e-01] [1.25000000e-01 6.87420218e-01 5.62579782e-01] [8.75000000e-01 8.12579782e-01 6.25797823e-02] [3.75000000e-01 1.87420218e-01 4.37420218e-01] [6.25000000e-01 3.12579782e-01 9.37420218e-01] [5.62579782e-01 1.25000000e-01 6.87420218e-01] [6.25797823e-02 8.75000000e-01 8.12579782e-01] [4.37420218e-01 3.75000000e-01 1.87420218e-01] [9.37420218e-01 6.25000000e-01 3.12579782e-01] [6.87420218e-01 5.62579782e-01 1.25000000e-01] [8.12579782e-01 6.25797823e-02 8.75000000e-01] [1.87420218e-01 4.37420218e-01 3.75000000e-01] [3.12579782e-01 9.37420218e-01 6.25000000e-01] [1.25000000e-01 1.87420218e-01 6.25797823e-02] [8.75000000e-01 3.12579782e-01 5.62579782e-01] [3.75000000e-01 6.87420218e-01 9.37420218e-01] [6.25000000e-01 8.12579782e-01 4.37420218e-01] [5.62579782e-01 6.25000000e-01 1.87420218e-01] [6.25797823e-02 3.75000000e-01 3.12579782e-01] [4.37420218e-01 8.75000000e-01 6.87420218e-01] [9.37420218e-01 1.25000000e-01 8.12579782e-01] [6.87420218e-01 6.25797823e-02 6.25000000e-01] [8.12579782e-01 5.62579782e-01 3.75000000e-01] [1.87420218e-01 9.37420218e-01 8.75000000e-01] [3.12579782e-01 4.37420218e-01 1.25000000e-01] [6.25000000e-01 6.87420218e-01 6.25797823e-02] [3.75000000e-01 8.12579782e-01 5.62579782e-01] [8.75000000e-01 1.87420218e-01 9.37420218e-01] [1.25000000e-01 3.12579782e-01 4.37420218e-01] [6.25797823e-02 1.25000000e-01 1.87420218e-01] [5.62579782e-01 8.75000000e-01 3.12579782e-01] [9.37420218e-01 3.75000000e-01 6.87420218e-01] [4.37420218e-01 6.25000000e-01 8.12579782e-01] [1.87420218e-01 5.62579782e-01 6.25000000e-01] [3.12579782e-01 6.25797823e-02 3.75000000e-01] [6.87420218e-01 4.37420218e-01 8.75000000e-01] [8.12579782e-01 9.37420218e-01 1.25000000e-01] [6.25000000e-01 1.87420218e-01 5.62579782e-01] [3.75000000e-01 3.12579782e-01 6.25797823e-02] [8.75000000e-01 6.87420218e-01 4.37420218e-01] [1.25000000e-01 8.12579782e-01 9.37420218e-01] [6.25797823e-02 6.25000000e-01 6.87420218e-01] [5.62579782e-01 3.75000000e-01 8.12579782e-01] [9.37420218e-01 8.75000000e-01 1.87420218e-01] [4.37420218e-01 1.25000000e-01 3.12579782e-01] [1.87420218e-01 6.25797823e-02 1.25000000e-01] [3.12579782e-01 5.62579782e-01 8.75000000e-01] [6.87420218e-01 9.37420218e-01 3.75000000e-01] [8.12579782e-01 4.37420218e-01 6.25000000e-01] [1.25000000e-01 9.70680142e-01 2.79319858e-01] [8.75000000e-01 5.29319858e-01 7.79319858e-01] [3.75000000e-01 4.70680142e-01 7.20680142e-01] [6.25000000e-01 2.93198582e-02 2.20680142e-01] [2.79319858e-01 1.25000000e-01 9.70680142e-01] [7.79319858e-01 8.75000000e-01 5.29319858e-01] [7.20680142e-01 3.75000000e-01 4.70680142e-01] [2.20680142e-01 6.25000000e-01 2.93198582e-02] [9.70680142e-01 2.79319858e-01 1.25000000e-01] [5.29319858e-01 7.79319858e-01 8.75000000e-01] [4.70680142e-01 7.20680142e-01 3.75000000e-01] [2.93198582e-02 2.20680142e-01 6.25000000e-01] [1.25000000e-01 4.70680142e-01 7.79319858e-01] [8.75000000e-01 2.93198582e-02 2.79319858e-01] [3.75000000e-01 9.70680142e-01 2.20680142e-01] [6.25000000e-01 5.29319858e-01 7.20680142e-01] [2.79319858e-01 6.25000000e-01 4.70680142e-01] [7.79319858e-01 3.75000000e-01 2.93198582e-02] [7.20680142e-01 8.75000000e-01 9.70680142e-01] [2.20680142e-01 1.25000000e-01 5.29319858e-01] [9.70680142e-01 7.79319858e-01 6.25000000e-01] [5.29319858e-01 2.79319858e-01 3.75000000e-01] [4.70680142e-01 2.20680142e-01 8.75000000e-01] [2.93198582e-02 7.20680142e-01 1.25000000e-01] [6.25000000e-01 9.70680142e-01 7.79319858e-01] [3.75000000e-01 5.29319858e-01 2.79319858e-01] [8.75000000e-01 4.70680142e-01 2.20680142e-01] [1.25000000e-01 2.93198582e-02 7.20680142e-01] [7.79319858e-01 1.25000000e-01 4.70680142e-01] [2.79319858e-01 8.75000000e-01 2.93198582e-02] [2.20680142e-01 3.75000000e-01 9.70680142e-01] [7.20680142e-01 6.25000000e-01 5.29319858e-01] [4.70680142e-01 2.79319858e-01 6.25000000e-01] [2.93198582e-02 7.79319858e-01 3.75000000e-01] [9.70680142e-01 7.20680142e-01 8.75000000e-01] [5.29319858e-01 2.20680142e-01 1.25000000e-01] [6.25000000e-01 4.70680142e-01 2.79319858e-01] [3.75000000e-01 2.93198582e-02 7.79319858e-01] [8.75000000e-01 9.70680142e-01 7.20680142e-01] [1.25000000e-01 5.29319858e-01 2.20680142e-01] [7.79319858e-01 6.25000000e-01 9.70680142e-01] [2.79319858e-01 3.75000000e-01 5.29319858e-01] [2.20680142e-01 8.75000000e-01 4.70680142e-01] [7.20680142e-01 1.25000000e-01 2.93198582e-02] [4.70680142e-01 7.79319858e-01 1.25000000e-01] [2.93198582e-02 2.79319858e-01 8.75000000e-01] [9.70680142e-01 2.20680142e-01 3.75000000e-01] [5.29319858e-01 7.20680142e-01 6.25000000e-01]] cellpar = Cell([[8.470863622461742, -4.876782481404531e-33, 4.905532291040041e-33], [-1.1140670237795049e-32, 8.470863622461742, -1.477016622523102e-19], [-4.9107961111007994e-33, -1.4770166225229956e-19, 8.470863622461742]]) forces = [[-3.08415185e-09 1.78195551e-29 -3.56391101e-29] [ 3.08415185e-09 -1.33646663e-29 -2.22744438e-29] [ 3.08415185e-09 -2.67293326e-29 1.78605289e-42] [-3.08415185e-09 1.77558578e-42 -4.90037764e-29] [-4.00939989e-29 -3.08415185e-09 3.59570580e-29] [-3.56391101e-29 3.08415185e-09 -2.92747248e-29] [-3.56391101e-29 3.08415185e-09 -5.82315018e-29] [-1.78195551e-29 -3.08415185e-09 5.82315018e-29] [ 1.67058329e-29 3.59570580e-29 -3.08415185e-09] [-8.90977753e-30 -6.26863906e-29 3.08415185e-09] [-8.90977753e-30 -1.07235278e-28 3.08415185e-09] [ 2.45018882e-29 2.70472804e-29 -3.08415185e-09] [ 9.91212750e-29 -3.08415185e-09 -4.54080706e-28] [ 2.67293326e-29 3.08415185e-09 -3.74528604e-28] [ 6.23684427e-29 3.08415185e-09 7.09602723e-29] [-2.07152328e-28 -3.08415185e-09 1.91120098e-29] [-3.08415185e-09 8.90977753e-30 2.62838437e-28] [ 3.08415185e-09 -4.56626098e-29 -1.60375995e-28] [ 3.08415185e-09 -1.24736885e-28 1.01348719e-28] [-3.08415185e-09 -8.01879977e-29 -1.24736885e-28] [-1.09144775e-28 8.87798274e-29 3.08415185e-09] [-1.15827108e-28 5.82315018e-29 -3.08415185e-09] [ 7.12782202e-29 8.11400320e-30 -3.08415185e-09] [-1.42556440e-28 1.24418938e-28 3.08415185e-09] [-3.08415185e-09 1.78195551e-29 -1.78605273e-42] [ 3.08415185e-09 -3.56391101e-29 1.78605304e-42] [ 3.08415185e-09 -1.78195551e-29 -1.33646663e-29] [-3.08415185e-09 3.00704992e-29 -5.34586652e-29] [-1.33646663e-29 -3.08415185e-09 4.59805577e-29] [-3.56391101e-29 3.08415185e-09 -2.70472804e-29] [-3.56391101e-29 3.08415185e-09 -5.37766130e-29] [-7.12782202e-29 -3.08415185e-09 6.26863906e-29] [-3.08415185e-09 5.34586652e-29 -9.68938306e-29] [ 3.08415185e-09 -4.45488876e-29 1.78605320e-42] [ 3.08415185e-09 -7.35056646e-29 -8.01879977e-29] [-3.08415185e-09 4.45488876e-29 -5.90272761e-29] [-8.18585810e-29 -2.45336830e-28 3.08415185e-09] [ 1.78796892e-42 4.93217243e-29 -3.08415185e-09] [-1.15827108e-28 1.51784166e-28 -3.08415185e-09] [-1.69285773e-28 -1.82968387e-28 3.08415185e-09] [ 5.34586652e-29 5.37766130e-29 -3.08415185e-09] [-1.11372219e-30 -8.05059456e-29 3.08415185e-09] [-8.90977753e-30 -5.37766130e-29 3.08415185e-09] [ 3.56391101e-29 7.82785012e-29 -3.08415185e-09] [-4.45488876e-29 -3.08415185e-09 3.65911444e-30] [-1.11372219e-29 3.08415185e-09 -3.74528604e-28] [ 3.00704992e-29 3.08415185e-09 -4.48668355e-29] [-9.80075528e-29 -3.08415185e-09 2.49791719e-28] [-3.56391101e-29 -5.09938049e-10 5.09938049e-10] [ 3.56391101e-29 5.09938049e-10 5.09938049e-10] [ 3.11842213e-28 -5.09938049e-10 -5.09938049e-10] [-2.85112881e-28 5.09938049e-10 -5.09938049e-10] [ 5.09938049e-10 -5.34769411e-29 -5.09938049e-10] [ 5.09938049e-10 -1.87087052e-28 5.09938049e-10] [-5.09938049e-10 1.15808832e-28 -5.09938049e-10] [-5.09938049e-10 2.04943159e-28 5.09938049e-10] [-5.09938049e-10 5.09938049e-10 6.32612480e-28] [ 5.09938049e-10 5.09938049e-10 5.96973370e-28] [-5.09938049e-10 -5.09938049e-10 -2.40582269e-28] [ 5.09938049e-10 -5.09938049e-10 4.49925489e-28] [-1.64830884e-28 -5.09938049e-10 5.09938049e-10] [ 1.24736885e-28 5.09938049e-10 5.09938049e-10] [ 7.12782202e-29 -5.09938049e-10 -5.09938049e-10] [ 1.06917330e-28 5.09938049e-10 -5.09938049e-10] [ 5.09938049e-10 -8.92805345e-30 -5.09938049e-10] [ 5.09938049e-10 2.76221379e-28 5.09938049e-10] [-5.09938049e-10 1.51447942e-28 -5.09938049e-10] [-5.09938049e-10 1.68190327e-28 5.09938049e-10] [-5.09938049e-10 5.09938049e-10 1.51484494e-28] [ 5.09938049e-10 5.09938049e-10 -1.33628387e-28] [-5.09938049e-10 -5.09938049e-10 4.36560823e-28] [ 5.09938049e-10 -5.09938049e-10 4.45306117e-29] [-3.20751991e-28 -5.09938049e-10 5.09938049e-10] [ 2.13834661e-28 5.09938049e-10 5.09938049e-10] [-2.13834661e-28 -5.09938049e-10 -5.09938049e-10] [-1.96015106e-28 5.09938049e-10 -5.09938049e-10] [ 5.09938049e-10 4.90019488e-28 -5.09938049e-10] [ 5.09938049e-10 3.47499599e-28 5.09938049e-10] [-5.09938049e-10 -2.58401824e-28 -5.09938049e-10] [-5.09938049e-10 -4.81109711e-28 5.09938049e-10] [-5.09938049e-10 5.09938049e-10 -1.06899054e-28] [ 5.09938049e-10 5.09938049e-10 -5.52387931e-28] [-5.09938049e-10 -5.09938049e-10 -4.18777820e-28] [ 5.09938049e-10 -5.09938049e-10 -1.87123604e-28] [-2.13834661e-28 -5.09938049e-10 5.09938049e-10] [-3.65300879e-28 5.09938049e-10 5.09938049e-10] [ 3.92030211e-28 -5.09938049e-10 -5.09938049e-10] [-1.87105328e-28 5.09938049e-10 -5.09938049e-10] [ 5.09938049e-10 4.36560823e-28 -5.09938049e-10] [ 5.09938049e-10 2.18307825e-28 5.09938049e-10] [-5.09938049e-10 -2.67476085e-29 -5.09938049e-10] [-5.09938049e-10 -1.51447942e-28 5.09938049e-10] [-5.09938049e-10 5.09938049e-10 3.11860489e-28] [ 5.09938049e-10 5.09938049e-10 -4.72199933e-28] [-5.09938049e-10 -5.09938049e-10 -3.56409377e-28] [ 5.09938049e-10 -5.09938049e-10 6.50395484e-28] [ 4.00939989e-29 3.01732397e-09 -3.01732397e-09] [ 2.89567770e-29 -3.01732397e-09 -3.01732397e-09] [ 6.68233315e-29 3.01732397e-09 3.01732397e-09] [ 8.90977753e-30 -3.01732397e-09 3.01732397e-09] [-3.01732397e-09 1.70133065e-28 3.01732397e-09] [-3.01732397e-09 -9.75706961e-30 -3.01732397e-09] [ 3.01732397e-09 -1.77348258e-28 3.01732397e-09] [ 3.01732397e-09 1.86258036e-28 -3.01732397e-09] [ 3.01732397e-09 -3.01732397e-09 1.32799371e-28] [-3.01732397e-09 -3.01732397e-09 1.41709148e-28] [ 3.01732397e-09 3.01732397e-09 -7.93407057e-29] [-3.01732397e-09 3.01732397e-09 -3.92467068e-29] [ 2.22744438e-29 3.01732397e-09 -3.01732397e-09] [ 1.78195551e-28 -3.01732397e-09 -3.01732397e-09] [-1.06917330e-28 3.01732397e-09 3.01732397e-09] [-7.12782202e-29 -3.01732397e-09 3.01732397e-09] [-3.01732397e-09 -4.37015955e-29 3.01732397e-09] [-3.01732397e-09 5.26113731e-29 -3.01732397e-09] [ 3.01732397e-09 -1.32799371e-28 3.01732397e-09] [ 3.01732397e-09 1.14979816e-28 -3.01732397e-09] [ 3.01732397e-09 -3.01732397e-09 1.69722630e-29] [-3.01732397e-09 -3.01732397e-09 1.23889593e-28] [ 3.01732397e-09 3.01732397e-09 -1.68438481e-28] [-3.01732397e-09 3.01732397e-09 -1.23889593e-28] [ 1.15827108e-28 3.01732397e-09 -3.01732397e-09] [ 3.67528323e-29 -3.01732397e-09 -3.01732397e-09] [-1.06917330e-28 3.01732397e-09 3.01732397e-09] [ 9.35526640e-29 -3.01732397e-09 3.01732397e-09] [-3.01732397e-09 8.38195953e-29 3.01732397e-09] [-3.01732397e-09 -9.75706961e-30 -3.01732397e-09] [ 3.01732397e-09 -7.93407057e-29 3.01732397e-09] [ 3.01732397e-09 1.41709148e-28 -3.01732397e-09] [ 3.01732397e-09 -3.01732397e-09 9.49328163e-29] [-3.01732397e-09 -3.01732397e-09 1.06070038e-28] [ 3.01732397e-09 3.01732397e-09 -1.23889593e-28] [-3.01732397e-09 3.01732397e-09 -1.32799371e-28] [-8.90977753e-29 3.01732397e-09 -3.01732397e-09] [ 3.56391101e-29 -3.01732397e-09 -3.01732397e-09] [ 9.35526640e-29 3.01732397e-09 3.01732397e-09] [-3.56391101e-29 -3.01732397e-09 3.01732397e-09] [-3.01732397e-09 -1.06070038e-28 3.01732397e-09] [-3.01732397e-09 6.59760394e-29 -3.01732397e-09] [ 3.01732397e-09 -2.58820405e-29 3.01732397e-09] [ 3.01732397e-09 1.69722630e-29 -3.01732397e-09] [ 3.01732397e-09 -3.01732397e-09 6.15211506e-29] [-3.01732397e-09 -3.01732397e-09 5.70662618e-29] [ 3.01732397e-09 3.01732397e-09 2.28046619e-28] [-3.01732397e-09 3.01732397e-09 7.52962523e-30]] stress = [5.20170563e-11 5.20170563e-11 5.20170563e-11 3.87745780e-30 1.46583062e-32 6.98768276e-52] energy per atom = -25.172695051673408 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0