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 16:13:27 -1182.035280 8.522749 BFGS: 1 16:13:28 -1202.447722 7.218310 BFGS: 2 16:13:28 -1207.653095 7.082067 BFGS: 3 16:13:29 -1212.675218 6.989962 BFGS: 4 16:13:29 -1217.762704 6.904664 BFGS: 5 16:13:29 -1222.869716 6.825289 BFGS: 6 16:13:30 -1227.950487 6.745407 BFGS: 7 16:13:30 -1232.963391 6.660469 BFGS: 8 16:13:31 -1237.874989 6.574716 BFGS: 9 16:13:31 -1242.656255 6.488553 BFGS: 10 16:13:31 -1247.286897 6.402656 BFGS: 11 16:13:32 -1251.756627 6.400779 BFGS: 12 16:13:32 -1256.053926 6.995223 BFGS: 13 16:13:32 -1260.183702 7.558745 BFGS: 14 16:13:32 -1264.150998 8.090314 BFGS: 15 16:13:32 -1267.963536 8.589357 BFGS: 16 16:13:33 -1271.631229 9.053273 BFGS: 17 16:13:33 -1275.161119 9.486556 BFGS: 18 16:13:33 -1278.567555 9.887791 BFGS: 19 16:13:33 -1281.863620 10.254146 BFGS: 20 16:13:33 -1285.060182 10.593308 BFGS: 21 16:13:34 -1288.168499 10.896330 BFGS: 22 16:13:34 -1291.196761 11.176351 BFGS: 23 16:13:34 -1294.153831 11.428309 BFGS: 24 16:13:34 -1297.049585 11.653103 BFGS: 25 16:13:34 -1299.893770 11.851640 BFGS: 26 16:13:35 -1302.696160 12.024889 BFGS: 27 16:13:35 -1305.466694 12.173981 BFGS: 28 16:13:35 -1308.220184 12.296593 BFGS: 29 16:13:35 -1310.967231 12.406054 BFGS: 30 16:13:35 -1313.532162 12.638984 BFGS: 31 16:13:36 -1316.011669 12.905226 BFGS: 32 16:13:36 -1318.470445 13.160577 BFGS: 33 16:13:36 -1320.897796 13.411095 BFGS: 34 16:13:36 -1323.296579 13.654747 BFGS: 35 16:13:36 -1325.668688 13.890566 BFGS: 36 16:13:36 -1328.016393 14.117719 BFGS: 37 16:13:36 -1330.342059 14.335575 BFGS: 38 16:13:36 -1332.647967 14.543719 BFGS: 39 16:13:37 -1334.936193 14.741936 BFGS: 40 16:13:37 -1337.208548 14.930188 BFGS: 41 16:13:37 -1339.466564 15.108588 BFGS: 42 16:13:37 -1341.711870 15.277945 BFGS: 43 16:13:37 -1343.947777 15.435579 BFGS: 44 16:13:37 -1346.169423 15.585895 BFGS: 45 16:13:37 -1348.379755 15.728129 BFGS: 46 16:13:38 -1350.579885 15.862414 BFGS: 47 16:13:38 -1352.770380 15.989120 BFGS: 48 16:13:38 -1354.951615 16.108676 BFGS: 49 16:13:38 -1357.123883 16.221519 BFGS: 50 16:13:38 -1359.287425 16.328075 BFGS: 51 16:13:38 -1361.442457 16.428756 BFGS: 52 16:13:38 -1363.589490 16.530892 BFGS: 53 16:13:38 -1365.736372 16.616173 BFGS: 54 16:13:39 -1367.867925 16.700649 BFGS: 55 16:13:39 -1369.990084 16.781648 BFGS: 56 16:13:39 -1372.104399 16.858749 BFGS: 57 16:13:39 -1374.211357 16.932065 BFGS: 58 16:13:39 -1376.311193 17.001821 BFGS: 59 16:13:39 -1378.404087 17.068254 BFGS: 60 16:13:39 -1380.490206 17.131594 BFGS: 61 16:13:39 -1382.569717 17.192052 BFGS: 62 16:13:40 -1384.642789 17.249828 BFGS: 63 16:13:40 -1386.709591 17.305107 BFGS: 64 16:13:40 -1388.770293 17.358059 BFGS: 65 16:13:40 -1390.825066 17.408845 BFGS: 66 16:13:40 -1392.874081 17.457612 BFGS: 67 16:13:40 -1394.917508 17.504498 BFGS: 68 16:13:40 -1396.955516 17.549629 BFGS: 69 16:13:40 -1398.988273 17.593125 BFGS: 70 16:13:41 -1401.015945 17.635095 BFGS: 71 16:13:41 -1403.038697 17.675641 BFGS: 72 16:13:41 -1405.056692 17.714859 BFGS: 73 16:13:41 -1407.070088 17.752835 BFGS: 74 16:13:41 -1409.079043 17.789652 BFGS: 75 16:13:41 -1411.083712 17.825387 BFGS: 76 16:13:41 -1413.084246 17.860109 BFGS: 77 16:13:42 -1415.080829 17.888510 BFGS: 78 16:13:42 -1417.069217 17.923364 BFGS: 79 16:13:42 -1419.056813 17.955892 BFGS: 80 16:13:42 -1421.041468 17.987388 BFGS: 81 16:13:42 -1423.022925 18.018109 BFGS: 82 16:13:42 -1425.001239 18.048135 BFGS: 83 16:13:42 -1426.976515 18.077514 BFGS: 84 16:13:42 -1428.948865 18.106286 BFGS: 85 16:13:43 -1430.918400 18.134487 BFGS: 86 16:13:43 -1432.885227 18.162152 BFGS: 87 16:13:43 -1434.849452 18.189313 BFGS: 88 16:13:43 -1436.811177 18.215998 BFGS: 89 16:13:43 -1438.770502 18.242237 BFGS: 90 16:13:43 -1440.727524 18.268053 BFGS: 91 16:13:43 -1442.682337 18.293471 BFGS: 92 16:13:43 -1444.635033 18.318512 BFGS: 93 16:13:44 -1446.585699 18.343198 BFGS: 94 16:13:44 -1448.534423 18.367546 BFGS: 95 16:13:44 -1450.481285 18.391576 BFGS: 96 16:13:44 -1452.426366 18.415302 BFGS: 97 16:13:44 -1454.369743 18.438741 BFGS: 98 16:13:44 -1456.311491 18.461906 BFGS: 99 16:13:44 -1458.251679 18.501871 BFGS: 100 16:13:45 -1460.191989 18.551729 BFGS: 101 16:13:45 -1462.133822 18.600858 BFGS: 102 16:13:45 -1464.072762 18.650011 BFGS: 103 16:13:45 -1466.010008 18.698990 BFGS: 104 16:13:45 -1467.945814 18.747775 BFGS: 105 16:13:45 -1469.880282 18.796376 BFGS: 106 16:13:45 -1471.813845 18.850205 BFGS: 107 16:13:46 -1473.745622 18.898724 BFGS: 108 16:13:46 -1475.677662 18.946778 BFGS: 109 16:13:46 -1477.608712 18.994634 BFGS: 110 16:13:46 -1479.538636 19.042343 BFGS: 111 16:13:46 -1481.467698 19.090641 BFGS: 112 16:13:46 -1483.389821 19.139290 BFGS: 113 16:13:46 -1485.315272 19.186940 BFGS: 114 16:13:47 -1487.240415 19.234323 BFGS: 115 16:13:47 -1489.164678 19.281576 BFGS: 116 16:13:47 -1491.088913 19.319680 BFGS: 117 16:13:47 -1493.025453 19.364119 BFGS: 118 16:13:47 -1494.950349 19.410489 BFGS: 119 16:13:47 -1496.872275 19.457178 BFGS: 120 16:13:47 -1498.793008 19.503871 BFGS: 121 16:13:47 -1500.712946 19.550508 BFGS: 122 16:13:48 -1502.632213 19.597083 BFGS: 123 16:13:48 -1504.550874 19.643594 BFGS: 124 16:13:48 -1506.468981 19.690045 BFGS: 125 16:13:48 -1508.386578 19.736439 BFGS: 126 16:13:48 -1510.303706 19.782778 BFGS: 127 16:13:48 -1512.220404 19.829063 BFGS: 128 16:13:48 -1514.136707 19.875296 BFGS: 129 16:13:49 -1516.052649 19.921479 BFGS: 130 16:13:49 -1517.968259 19.967612 BFGS: 131 16:13:49 -1519.883568 20.013695 BFGS: 132 16:13:49 -1521.798602 20.059729 BFGS: 133 16:13:49 -1523.713386 20.105715 BFGS: 134 16:13:49 -1525.627946 20.151651 BFGS: 135 16:13:49 -1527.542304 20.197537 BFGS: 136 16:13:49 -1529.456482 20.243372 BFGS: 137 16:13:50 -1531.370502 20.289155 BFGS: 138 16:13:50 -1533.284383 20.334885 BFGS: 139 16:13:50 -1535.198145 20.380560 BFGS: 140 16:13:50 -1537.111807 20.426178 BFGS: 141 16:13:50 -1539.025387 20.471737 BFGS: 142 16:13:50 -1540.938904 20.517234 BFGS: 143 16:13:50 -1542.852375 20.562667 BFGS: 144 16:13:50 -1544.765818 20.608033 BFGS: 145 16:13:51 -1546.679251 20.653328 BFGS: 146 16:13:51 -1548.592690 20.698549 BFGS: 147 16:13:51 -1550.506153 20.743691 BFGS: 148 16:13:51 -1552.419658 20.788752 BFGS: 149 16:13:51 -1554.333223 20.833725 BFGS: 150 16:13:51 -1556.247302 20.871667 BFGS: 151 16:13:51 -1558.168893 20.915044 BFGS: 152 16:13:51 -1560.088195 20.958737 BFGS: 153 16:13:52 -1562.005837 21.002635 BFGS: 154 16:13:52 -1563.922291 21.046654 BFGS: 155 16:13:52 -1565.837914 21.090727 BFGS: 156 16:13:52 -1567.752979 21.134805 BFGS: 157 16:13:52 -1569.667695 21.178848 BFGS: 158 16:13:52 -1571.582227 21.222822 BFGS: 159 16:13:52 -1573.496705 21.266700 BFGS: 160 16:13:52 -1575.411235 21.310459 BFGS: 161 16:13:53 -1577.325905 21.354077 BFGS: 162 16:13:53 -1579.240790 21.397537 BFGS: 163 16:13:53 -1581.155953 21.440819 BFGS: 164 16:13:53 -1583.071453 21.483907 BFGS: 165 16:13:53 -1584.987343 21.526783 BFGS: 166 16:13:53 -1586.903675 21.569430 BFGS: 167 16:13:54 -1588.820498 21.611830 BFGS: 168 16:13:54 -1590.737859 21.653965 BFGS: 169 16:13:54 -1592.655809 21.695814 BFGS: 170 16:13:54 -1594.574399 21.737356 BFGS: 171 16:13:54 -1596.493679 21.778571 BFGS: 172 16:13:54 -1598.416106 21.830981 BFGS: 173 16:13:54 -1600.330869 21.873483 BFGS: 174 16:13:54 -1602.249069 21.915110 BFGS: 175 16:13:55 -1604.170212 21.955935 BFGS: 176 16:13:55 -1606.093921 21.996006 BFGS: 177 16:13:55 -1608.019911 22.035354 BFGS: 178 16:13:56 -1609.947978 22.073995 BFGS: 179 16:13:56 -1611.877984 22.111927 BFGS: 180 16:13:56 -1613.809954 22.149139 BFGS: 181 16:13:56 -1615.742932 22.185869 BFGS: 182 16:13:57 -1617.677680 22.221833 BFGS: 183 16:13:57 -1619.614261 22.256981 BFGS: 184 16:13:57 -1621.552767 22.291250 BFGS: 185 16:13:57 -1623.493317 22.324570 BFGS: 186 16:13:57 -1625.436058 22.356854 BFGS: 187 16:13:58 -1627.381170 22.388004 BFGS: 188 16:13:58 -1629.328865 22.417905 BFGS: 189 16:13:58 -1631.279392 22.446423 BFGS: 190 16:13:59 -1633.233045 22.473400 BFGS: 191 16:13:59 -1635.190167 22.498652 BFGS: 192 16:13:59 -1637.151160 22.521960 BFGS: 193 16:14:00 -1639.116502 22.543062 BFGS: 194 16:14:00 -1641.086754 22.561646 BFGS: 195 16:14:00 -1643.062589 22.577331 BFGS: 196 16:14:01 -1645.044812 22.589651 BFGS: 197 16:14:01 -1647.034397 22.598029 BFGS: 198 16:14:01 -1649.032527 22.601744 BFGS: 199 16:14:01 -1651.040653 22.599882 BFGS: 200 16:14:02 -1653.060559 22.591283 BFGS: 201 16:14:02 -1655.094441 22.574466 BFGS: 202 16:14:03 -1657.146914 22.547569 BFGS: 203 16:14:03 -1659.214219 22.509881 BFGS: 204 16:14:03 -1661.305305 22.457479 BFGS: 205 16:14:04 -1663.424336 22.388417 BFGS: 206 16:14:04 -1665.576134 22.302264 BFGS: 207 16:14:04 -1667.767789 22.199938 BFGS: 208 16:14:04 -1670.012284 22.080562 BFGS: 209 16:14:05 -1672.330012 21.939843 BFGS: 210 16:14:05 -1674.747123 21.779287 BFGS: 211 16:14:06 -1677.295511 21.574093 BFGS: 212 16:14:06 -1679.972388 21.346682 BFGS: 213 16:14:07 -1682.961119 21.030622 BFGS: 214 16:14:07 -1686.043201 20.722255 BFGS: 215 16:14:07 -1690.112268 20.131461 BFGS: 216 16:14:08 -1693.646264 19.752799 BFGS: 217 16:14:08 -1700.069389 18.646145 BFGS: 218 16:14:09 -1707.842272 17.867584 BFGS: 219 16:14:09 -1716.168222 16.929265 BFGS: 220 16:14:09 -1726.028398 15.601960 BFGS: 221 16:14:10 -1735.528733 14.154648 BFGS: 222 16:14:10 -1745.627617 12.346498 BFGS: 223 16:14:10 -1753.743655 10.765438 BFGS: 224 16:14:10 -1761.551582 9.576971 BFGS: 225 16:14:11 -1767.210006 10.176362 BFGS: 226 16:14:11 -1772.755991 10.869167 BFGS: 227 16:14:11 -1776.512913 11.285603 BFGS: 228 16:14:12 -1780.559571 11.898627 BFGS: 229 16:14:12 -1783.316067 12.209203 BFGS: 230 16:14:12 -1785.968995 12.583517 BFGS: 231 16:14:12 -1788.310576 12.981920 BFGS: 232 16:14:13 -1790.278531 13.318741 BFGS: 233 16:14:13 -1791.995191 13.604208 BFGS: 234 16:14:13 -1793.548072 13.840817 BFGS: 235 16:14:13 -1794.997991 14.041120 BFGS: 236 16:14:14 -1796.388076 14.212767 BFGS: 237 16:14:14 -1797.746491 14.356806 BFGS: 238 16:14:14 -1799.090056 14.490194 BFGS: 239 16:14:14 -1800.428699 14.618439 BFGS: 240 16:14:14 -1801.765695 14.737057 BFGS: 241 16:14:14 -1803.119330 14.850582 BFGS: 242 16:14:14 -1804.515003 14.957507 BFGS: 243 16:14:15 -1805.974395 15.056850 BFGS: 244 16:14:15 -1807.512602 15.148224 BFGS: 245 16:14:15 -1809.137329 15.231765 BFGS: 246 16:14:15 -1810.849774 15.307977 BFGS: 247 16:14:15 -1812.646390 15.377563 BFGS: 248 16:14:16 -1814.520718 15.441299 BFGS: 249 16:14:16 -1816.464899 15.499942 BFGS: 250 16:14:16 -1818.470737 15.554190 BFGS: 251 16:14:17 -1820.530342 15.604655 BFGS: 252 16:14:17 -1822.636482 15.651864 BFGS: 253 16:14:17 -1824.782729 15.696261 BFGS: 254 16:14:18 -1826.963474 15.738221 BFGS: 255 16:14:18 -1829.174628 15.786092 BFGS: 256 16:14:18 -1831.411406 15.824225 BFGS: 257 16:14:19 -1833.670398 15.860682 BFGS: 258 16:14:19 -1835.948586 15.895648 BFGS: 259 16:14:19 -1838.243415 15.929279 BFGS: 260 16:14:20 -1840.552724 15.963978 BFGS: 261 16:14:20 -1842.875042 15.995305 BFGS: 262 16:14:20 -1845.208431 16.025635 BFGS: 263 16:14:20 -1847.551560 16.055052 BFGS: 264 16:14:21 -1849.903287 16.083625 BFGS: 265 16:14:21 -1852.263480 16.117210 BFGS: 266 16:14:21 -1854.630372 16.144554 BFGS: 267 16:14:22 -1857.004218 16.175749 BFGS: 268 16:14:22 -1859.383537 16.201827 BFGS: 269 16:14:22 -1861.767854 16.227262 BFGS: 270 16:14:23 -1864.156675 16.252091 BFGS: 271 16:14:23 -1866.549566 16.276346 BFGS: 272 16:14:23 -1868.946151 16.300058 BFGS: 273 16:14:23 -1871.346097 16.323251 BFGS: 274 16:14:24 -1873.749113 16.345949 BFGS: 275 16:14:24 -1876.154938 16.368173 BFGS: 276 16:14:24 -1878.563344 16.389944 BFGS: 277 16:14:25 -1880.974126 16.411277 BFGS: 278 16:14:25 -1883.387102 16.432191 BFGS: 279 16:14:25 -1885.802108 16.452698 BFGS: 280 16:14:26 -1888.218999 16.472814 BFGS: 281 16:14:26 -1890.637710 16.497129 BFGS: 282 16:14:26 -1893.058746 16.516577 BFGS: 283 16:14:26 -1895.481318 16.535661 BFGS: 284 16:14:27 -1897.905327 16.554394 BFGS: 285 16:14:27 -1900.330681 16.572784 BFGS: 286 16:14:28 -1902.757299 16.590842 BFGS: 287 16:14:28 -1905.185106 16.608574 BFGS: 288 16:14:29 -1907.614895 16.631836 BFGS: 289 16:14:29 -1910.045754 16.649051 BFGS: 290 16:14:29 -1912.477628 16.665957 BFGS: 291 16:14:30 -1914.910461 16.682560 BFGS: 292 16:14:30 -1917.344204 16.698867 BFGS: 293 16:14:30 -1919.778811 16.714884 BFGS: 294 16:14:30 -1922.214237 16.730617 BFGS: 295 16:14:31 -1924.650445 16.746071 BFGS: 296 16:14:31 -1927.087396 16.761251 BFGS: 297 16:14:32 -1929.525057 16.776162 BFGS: 298 16:14:32 -1931.963397 16.790808 BFGS: 299 16:14:32 -1934.402385 16.805194 BFGS: 300 16:14:33 -1936.841996 16.819323 BFGS: 301 16:14:33 -1939.282205 16.833199 BFGS: 302 16:14:33 -1941.722988 16.846826 BFGS: 303 16:14:33 -1944.164324 16.860206 BFGS: 304 16:14:34 -1946.606195 16.873343 BFGS: 305 16:14:34 -1949.048582 16.886239 BFGS: 306 16:14:34 -1951.491471 16.898898 BFGS: 307 16:14:34 -1953.934845 16.911321 BFGS: 308 16:14:35 -1956.379201 16.929398 BFGS: 309 16:14:35 -1958.824296 16.941323 BFGS: 310 16:14:35 -1961.269840 16.953021 BFGS: 311 16:14:36 -1963.715824 16.964494 BFGS: 312 16:14:36 -1966.162243 16.975744 BFGS: 313 16:14:36 -1968.609091 16.986774 BFGS: 314 16:14:36 -1971.056366 16.997583 BFGS: 315 16:14:37 -1973.504066 17.008174 BFGS: 316 16:14:37 -1975.952190 17.018549 BFGS: 317 16:14:37 -1978.400740 17.028708 BFGS: 318 16:14:38 -1980.849969 17.044558 BFGS: 319 16:14:38 -1983.300497 17.054444 BFGS: 320 16:14:38 -1985.751496 17.064112 BFGS: 321 16:14:38 -1988.202974 17.073564 BFGS: 322 16:14:39 -1990.654940 17.082801 BFGS: 323 16:14:39 -1993.107403 17.091824 BFGS: 324 16:14:39 -1995.560376 17.100636 BFGS: 325 16:14:40 -1998.013874 17.109236 BFGS: 326 16:14:40 -2000.467911 17.117627 BFGS: 327 16:14:40 -2002.924225 17.137681 BFGS: 328 16:14:40 -2005.381413 17.145700 BFGS: 329 16:14:41 -2007.839215 17.153512 BFGS: 330 16:14:41 -2010.297760 17.165782 BFGS: 331 16:14:41 -2012.757591 17.173170 BFGS: 332 16:14:42 -2015.218114 17.180350 BFGS: 333 16:14:42 -2017.679358 17.187325 BFGS: 334 16:14:42 -2020.141354 17.194093 BFGS: 335 16:14:42 -2022.604136 17.200656 BFGS: 336 16:14:43 -2025.067739 17.207012 BFGS: 337 16:14:43 -2027.532200 17.213161 BFGS: 338 16:14:43 -2029.997557 17.219104 BFGS: 339 16:14:43 -2032.463852 17.224838 BFGS: 340 16:14:44 -2034.931125 17.230363 BFGS: 341 16:14:44 -2037.399422 17.235677 BFGS: 342 16:14:44 -2039.868785 17.240778 BFGS: 343 16:14:45 -2042.339261 17.245663 BFGS: 344 16:14:45 -2044.810896 17.250331 BFGS: 345 16:14:45 -2047.283873 17.260744 BFGS: 346 16:14:45 -2049.759238 17.265097 BFGS: 347 16:14:46 -2052.235931 17.269215 BFGS: 348 16:14:46 -2054.713996 17.273093 BFGS: 349 16:14:46 -2057.193476 17.276724 BFGS: 350 16:14:46 -2059.674412 17.280102 BFGS: 351 16:14:46 -2062.156843 17.283219 BFGS: 352 16:14:47 -2064.640806 17.286066 BFGS: 353 16:14:47 -2067.126333 17.288633 BFGS: 354 16:14:47 -2069.614431 17.296909 BFGS: 355 16:14:47 -2072.104294 17.298953 BFGS: 356 16:14:48 -2074.595807 17.300674 BFGS: 357 16:14:48 -2077.088980 17.302059 BFGS: 358 16:14:48 -2079.583815 17.303089 BFGS: 359 16:14:48 -2082.080310 17.303748 BFGS: 360 16:14:49 -2084.578451 17.304016 BFGS: 361 16:14:49 -2087.078221 17.303872 BFGS: 362 16:14:50 -2089.579589 17.303293 BFGS: 363 16:14:50 -2092.082520 17.302258 BFGS: 364 16:14:50 -2094.586971 17.300741 BFGS: 365 16:14:51 -2097.092897 17.298720 BFGS: 366 16:14:51 -2099.600251 17.296173 BFGS: 367 16:14:51 -2102.109009 17.293085 BFGS: 368 16:14:52 -2104.619208 17.289462 BFGS: 369 16:14:52 -2107.131799 17.291451 BFGS: 370 16:14:52 -2109.647083 17.287095 BFGS: 371 16:14:52 -2112.163611 17.282091 BFGS: 372 16:14:53 -2114.681068 17.276348 BFGS: 373 16:14:53 -2117.199180 17.269796 BFGS: 374 16:14:53 -2119.717680 17.262368 BFGS: 375 16:14:54 -2122.236292 17.253999 BFGS: 376 16:14:54 -2124.754729 17.244626 BFGS: 377 16:14:54 -2127.272693 17.234185 BFGS: 378 16:14:54 -2129.789875 17.222612 BFGS: 379 16:14:55 -2132.305955 17.209843 BFGS: 380 16:14:55 -2134.820602 17.195813 BFGS: 381 16:14:56 -2137.333478 17.180458 BFGS: 382 16:14:56 -2139.844235 17.163712 BFGS: 383 16:14:56 -2142.352521 17.145511 BFGS: 384 16:14:56 -2144.857979 17.125789 BFGS: 385 16:14:57 -2147.360426 17.109254 BFGS: 386 16:14:57 -2149.860228 17.092245 BFGS: 387 16:14:57 -2152.356208 17.067455 BFGS: 388 16:14:58 -2154.847882 17.040892 BFGS: 389 16:14:58 -2157.334879 17.012494 BFGS: 390 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16:16:17 -3172.919713 28.447988 BFGS: 676 16:16:17 -3174.467616 28.572432 BFGS: 677 16:16:17 -3175.979052 28.780041 BFGS: 678 16:16:17 -3177.505679 28.901346 BFGS: 679 16:16:18 -3178.993911 29.115797 BFGS: 680 16:16:18 -3180.500306 29.236399 BFGS: 681 16:16:18 -3181.963029 29.468160 BFGS: 682 16:16:18 -3183.448329 29.580065 BFGS: 683 16:16:18 -3184.894132 29.798675 BFGS: 684 16:16:18 -3186.355638 29.922252 BFGS: 685 16:16:19 -3187.780992 30.142417 BFGS: 686 16:16:19 -3189.221256 30.267956 BFGS: 687 16:16:19 -3190.626691 30.488728 BFGS: 688 16:16:19 -3192.045822 30.617005 BFGS: 689 16:16:19 -3193.431761 30.837647 BFGS: 690 16:16:19 -3194.830149 30.973225 BFGS: 691 16:16:20 -3196.197231 31.191419 BFGS: 692 16:16:20 -3197.574142 31.328087 BFGS: 693 16:16:20 -3198.922193 31.545908 BFGS: 694 16:16:20 -3200.278768 31.685474 BFGS: 695 16:16:20 -3201.607836 31.903196 BFGS: 696 16:16:20 -3202.944345 32.045177 BFGS: 697 16:16:20 -3204.254726 32.261387 BFGS: 698 16:16:21 -3205.568843 32.414911 BFGS: 699 16:16:21 -3206.860283 32.632019 BFGS: 700 16:16:21 -3208.157109 32.778662 BFGS: 701 16:16:21 -3209.429438 32.997551 BFGS: 702 16:16:21 -3210.707061 33.144149 BFGS: 703 16:16:21 -3211.960181 33.365347 BFGS: 704 16:16:22 -3213.218714 33.511240 BFGS: 705 16:16:22 -3214.453212 33.735570 BFGS: 706 16:16:22 -3215.690943 33.889697 BFGS: 707 16:16:22 -3216.907185 34.107576 BFGS: 708 16:16:22 -3218.126117 34.259941 BFGS: 709 16:16:22 -3219.322878 34.481611 BFGS: 710 16:16:23 -3220.524303 34.631157 BFGS: 711 16:16:23 -3221.698397 34.871869 BFGS: 712 16:16:23 -3222.882270 35.001410 BFGS: 713 16:16:23 -3224.036704 35.246811 BFGS: 714 16:16:23 -3225.201360 35.374184 BFGS: 715 16:16:23 -3226.336441 35.621577 BFGS: 716 16:16:23 -3227.481229 35.749673 BFGS: 717 16:16:24 -3228.597295 35.996024 BFGS: 718 16:16:24 -3229.721650 36.127606 BFGS: 719 16:16:24 -3230.818911 36.370508 BFGS: 720 16:16:24 -3231.922670 36.501715 BFGS: 721 16:16:24 -3232.999424 36.751878 BFGS: 722 16:16:24 -3234.083627 36.883702 BFGS: 723 16:16:25 -3235.141848 37.125728 BFGS: 724 16:16:25 -3236.204401 37.266690 BFGS: 725 16:16:25 -3237.243836 37.500722 BFGS: 726 16:16:25 -3238.284806 37.649802 BFGS: 727 16:16:25 -3239.305288 37.876985 BFGS: 728 16:16:25 -3240.324264 38.036792 BFGS: 729 16:16:26 -3241.325333 38.255060 BFGS: 730 16:16:26 -3242.323022 38.418854 BFGS: 731 16:16:26 -3243.303893 38.633888 BFGS: 732 16:16:26 -3244.278880 38.811939 BFGS: 733 16:16:26 -3245.240384 39.014280 BFGS: 734 16:16:26 -3246.194080 39.192945 BFGS: 735 16:16:27 -3247.134330 39.395010 BFGS: 736 16:16:27 -3248.066463 39.573610 BFGS: 737 16:16:27 -3248.985039 39.775897 BFGS: 738 16:16:27 -3249.895313 39.953763 BFGS: 739 16:16:27 -3250.791780 40.156806 BFGS: 740 16:16:27 -3251.680033 40.333188 BFGS: 741 16:16:28 -3252.553608 40.538835 BFGS: 742 16:16:28 -3253.419472 40.709287 BFGS: 743 16:16:28 -3254.271688 40.918300 BFGS: 744 16:16:28 -3255.114365 41.093039 BFGS: 745 16:16:28 -3255.942719 41.294476 BFGS: 746 16:16:28 -3256.762297 41.470009 BFGS: 747 16:16:29 -3257.567473 41.669154 BFGS: 748 16:16:29 -3258.362470 41.854672 BFGS: 749 16:16:29 -3259.145263 42.044848 BFGS: 750 16:16:29 -3259.916260 42.228294 BFGS: 751 16:16:29 -3260.674185 42.420434 BFGS: 752 16:16:29 -3261.420529 42.601461 BFGS: 753 16:16:30 -3262.153219 42.795332 BFGS: 754 16:16:30 -3262.874421 42.972573 BFGS: 755 16:16:30 -3263.581190 43.169720 BFGS: 756 16:16:30 -3264.276800 43.340805 BFGS: 757 16:16:30 -3264.956856 43.544151 BFGS: 758 16:16:30 -3265.626497 43.704790 BFGS: 759 16:16:31 -3266.278869 43.919840 BFGS: 760 16:16:31 -3266.922300 44.062161 BFGS: 761 16:16:31 -3267.545879 44.294797 BFGS: 762 16:16:31 -3268.162519 44.417668 BFGS: 763 16:16:31 -3268.756631 44.676194 BFGS: 764 16:16:31 -3269.346612 44.756058 BFGS: 765 16:16:32 -3269.909037 45.059419 BFGS: 766 16:16:32 -3270.471236 45.085240 BFGS: 767 16:16:32 -3271.001658 45.429231 BFGS: 768 16:16:32 -3271.533556 45.445801 BFGS: 769 16:16:32 -3272.034880 45.759755 BFGS: 770 16:16:32 -3272.532811 45.824063 BFGS: 771 16:16:33 -3273.006236 46.075598 BFGS: 772 16:16:33 -3273.469797 46.191177 BFGS: 773 16:16:33 -3273.913029 46.409422 BFGS: 774 16:16:33 -3274.344115 46.547093 BFGS: 775 16:16:33 -3274.755422 46.758371 BFGS: 776 16:16:33 -3275.152587 46.898955 BFGS: 777 16:16:34 -3275.531338 47.099393 BFGS: 778 16:16:34 -3275.894059 47.249877 BFGS: 779 16:16:34 -3276.238418 47.430781 BFGS: 780 16:16:34 -3276.565767 47.596923 BFGS: 781 16:16:34 -3276.875031 47.765042 BFGS: 782 16:16:34 -3277.166027 47.930173 BFGS: 783 16:16:35 -3277.438332 48.096673 BFGS: 784 16:16:35 -3277.691715 48.260654 BFGS: 785 16:16:35 -3277.925775 48.425754 BFGS: 786 16:16:35 -3278.140248 48.588627 BFGS: 787 16:16:35 -3278.335122 48.754146 BFGS: 788 16:16:35 -3278.509477 48.915608 BFGS: 789 16:16:36 -3278.663190 49.079607 BFGS: 790 16:16:36 -3278.795956 49.240809 BFGS: 791 16:16:36 -3278.907335 49.406228 BFGS: 792 16:16:36 -3278.997009 49.568474 BFGS: 793 16:16:36 -3279.064513 49.740391 BFGS: 794 16:16:36 -3279.108957 49.902402 BFGS: 795 16:16:37 -3279.125876 50.011570 BFGS: 796 16:16:37 -3279.131919 50.095439 BFGS: 797 16:16:37 -3279.132405 50.138317 BFGS: 798 16:16:37 -3279.135548 50.275266 BFGS: 799 16:16:37 -3279.136374 50.301885 BFGS: 800 16:16:37 -3279.140892 50.359079 BFGS: 801 16:16:38 -3279.150244 50.428774 BFGS: 802 16:16:38 -3279.177210 50.547064 BFGS: 803 16:16:38 -3279.245508 50.734564 BFGS: 804 16:16:38 -3279.412894 51.000456 BFGS: 805 16:16:38 -3279.706905 51.259221 BFGS: 806 16:16:38 -3280.186947 51.506839 BFGS: 807 16:16:39 -3280.903699 51.743421 BFGS: 808 16:16:39 -3281.904114 51.969121 BFGS: 809 16:16:39 -3283.235178 52.184050 BFGS: 810 16:16:39 -3284.946939 52.386799 BFGS: 811 16:16:39 -3287.085691 52.577596 BFGS: 812 16:16:39 -3289.732031 52.759306 BFGS: 813 16:16:40 -3292.955560 52.930690 BFGS: 814 16:16:40 -3296.850588 53.090430 BFGS: 815 16:16:40 -3301.534067 53.237697 BFGS: 816 16:16:40 -3307.156292 53.371107 BFGS: 817 16:16:40 -3313.915359 53.483257 BFGS: 818 16:16:40 -3321.951283 53.574862 BFGS: 819 16:16:41 -3331.855248 53.643450 BFGS: 820 16:16:41 -3344.037250 53.681639 BFGS: 821 16:16:41 -3359.133879 53.647019 BFGS: 822 16:16:41 -3378.693155 53.518752 BFGS: 823 16:16:41 -3404.324339 53.198749 BFGS: 824 16:16:41 -3437.941439 52.467035 BFGS: 825 16:16:42 -3477.801047 50.966667 BFGS: 826 16:16:42 -3511.215837 48.679448 BFGS: 827 16:16:42 -3532.973345 46.074459 BFGS: 828 16:16:42 -3548.526659 43.261113 BFGS: 829 16:16:42 -3561.461607 40.161114 BFGS: 830 16:16:42 -3572.810787 36.755552 BFGS: 831 16:16:43 -3583.339907 32.899988 BFGS: 832 16:16:43 -3592.826203 28.623346 BFGS: 833 16:16:43 -3601.970792 23.431479 BFGS: 834 16:16:43 -3610.201858 17.070322 BFGS: 835 16:16:43 -3617.701984 6.446142 BFGS: 836 16:16:43 -3619.518203 3.771018 BFGS: 837 16:16:44 -3620.316352 3.429188 BFGS: 838 16:16:44 -3621.084977 3.150696 BFGS: 839 16:16:44 -3621.709998 2.863707 BFGS: 840 16:16:44 -3622.307619 2.594826 BFGS: 841 16:16:44 -3622.828684 2.310442 BFGS: 842 16:16:44 -3623.304829 2.031777 BFGS: 843 16:16:45 -3623.713407 1.746370 BFGS: 844 16:16:45 -3624.065858 1.461206 BFGS: 845 16:16:45 -3624.353706 1.170899 BFGS: 846 16:16:45 -3624.580021 0.878728 BFGS: 847 16:16:45 -3624.741253 0.582103 BFGS: 848 16:16:45 -3624.837661 0.288584 BFGS: 849 16:16:46 -3624.868057 0.011684 BFGS: 850 16:16:46 -3624.868084 0.007304 BFGS: 851 16:16:46 -3624.868087 0.001902 BFGS: 852 16:16:46 -3624.868087 0.000991 BFGS: 853 16:16:46 -3624.868087 0.000180 BFGS: 854 16:16:47 -3624.868087 0.000009 BFGS: 855 16:16:47 -3624.868087 0.000001 BFGS: 856 16:16:47 -3624.868087 0.000000 BFGS: 857 16:16:47 -3624.868087 0.000000 Minimization converged after 857 steps. Maximum force component: 7.32786544781018e-09 eV/Angstrom Maximum stress component: 2.974338942763276e-10 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 1.34059803e-31 7.68624086e-32] [1.10570572e-01 5.00000000e-01 5.00000000e-01] [6.10570572e-01 5.00000000e-01 4.86818972e-32] [3.89429428e-01 5.79681052e-31 5.00000000e-01] [1.00000000e+00 8.89429428e-01 3.81861376e-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 0.00000000e+00] [1.00000000e+00 3.46666150e-32 8.89429428e-01] [5.00000000e-01 5.00000000e-01 1.10570572e-01] [5.00000000e-01 6.87847257e-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 1.21950339e-31] [6.10570572e-01 0.00000000e+00 5.00000000e-01] [3.89429428e-01 5.00000000e-01 4.94506560e-34] [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 1.56485038e-31 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([[8.470863622471889, -4.7017191362218354e-33, -1.1007958991344332e-32], [3.808137438594491e-32, 8.470863622471889, 1.6340830066901658e-19], [1.1007811146924475e-32, 1.6340830066898842e-19, 8.470863622471889]]) forces = [[-7.32786545e-09 4.23214433e-29 -1.55921107e-29] [ 7.32786545e-09 -1.67058329e-29 4.03724294e-29] [ 7.32786545e-09 8.90977753e-30 2.67293326e-29] [-7.32786545e-09 6.68233315e-30 -5.56861095e-30] [-4.62194709e-29 -7.32786545e-09 -1.42472867e-28] [-6.68233315e-30 7.32786545e-09 1.43586590e-28] [-8.90977753e-30 7.32786545e-09 1.43586590e-28] [-8.90977753e-30 -7.32786545e-09 -1.41359145e-28] [ 4.00939989e-29 -1.45814034e-28 -7.32786545e-09] [-2.78430548e-30 1.55141457e-28 7.32786545e-09] [ 9.52249529e-42 1.63633589e-28 7.32786545e-09] [ 2.45018882e-29 -1.45257173e-28 -7.32786545e-09] [ 2.67293326e-29 -7.32786545e-09 -6.56260362e-29] [ 1.78195551e-29 7.32786545e-09 1.50268923e-28] [-7.57331090e-29 7.32786545e-09 1.63633589e-28] [-4.45488876e-29 -7.32786545e-09 -2.12637365e-28] [-7.32786545e-09 -4.00939989e-29 -5.79135539e-29] [ 7.32786545e-09 2.67293326e-29 -3.56391101e-29] [ 7.32786545e-09 2.22744438e-29 -9.52262276e-42] [-7.32786545e-09 8.90977753e-30 -2.22744438e-29] [ 3.56391101e-29 1.14629813e-28 7.32786545e-09] [ 4.45488876e-29 -1.32449368e-28 -7.32786545e-09] [ 5.34586652e-29 -1.16857257e-28 -7.32786545e-09] [ 2.22744438e-29 1.14629813e-28 7.32786545e-09] [-7.32786545e-09 -2.00469994e-29 -6.51527482e-29] [ 7.32786545e-09 -4.45488876e-30 -3.34116657e-29] [ 7.32786545e-09 2.78430548e-29 -3.65483599e-29] [-7.32786545e-09 4.45488876e-30 -3.78665545e-29] [-3.10450061e-29 -7.32786545e-09 -1.50268923e-28] [ 8.90977753e-30 7.32786545e-09 1.30221923e-28] [ 4.45488876e-30 7.32786545e-09 1.32449368e-28] [-4.45488876e-29 -7.32786545e-09 -1.45814034e-28] [-7.32786545e-09 8.90977753e-30 6.68233315e-30] [ 7.32786545e-09 -1.78195551e-29 -3.11842213e-29] [ 7.32786545e-09 5.34586652e-29 8.90977753e-30] [-7.32786545e-09 -7.12782202e-29 -4.45488876e-30] [ 8.90977753e-30 1.50268923e-28 7.32786545e-09] [-5.34586652e-29 -1.63633589e-28 -7.32786545e-09] [-1.78195551e-29 -1.21312146e-28 -7.32786545e-09] [ 5.79135539e-29 1.36904256e-28 7.32786545e-09] [ 4.45488876e-30 -1.70315922e-28 -7.32786545e-09] [-5.56861095e-30 1.70594353e-28 7.32786545e-09] [ 4.45488876e-30 1.63633589e-28 7.32786545e-09] [ 1.11372219e-30 -1.70872783e-28 -7.32786545e-09] [ 2.67293326e-29 -7.32786545e-09 -4.33515924e-29] [ 3.29429442e-41 7.32786545e-09 1.05720035e-28] [ 7.35056646e-29 7.32786545e-09 1.32449368e-28] [ 8.90977753e-30 -7.32786545e-09 -1.63633589e-28] [ 1.78195551e-28 -5.63701393e-09 5.63701393e-09] [ 7.12782202e-29 5.63701393e-09 5.63701393e-09] [ 8.90977753e-30 -5.63701393e-09 -5.63701393e-09] [-2.13834661e-28 5.63701393e-09 -5.63701393e-09] [ 5.63701393e-09 2.93599984e-29 -5.63701393e-09] [ 5.63701393e-09 2.51297994e-28 5.63701393e-09] [-5.63701393e-09 -1.26561108e-28 -5.63701393e-09] [-5.63701393e-09 4.82952209e-28 5.63701393e-09] [-5.63701393e-09 5.63701393e-09 6.78967315e-28] [ 5.63701393e-09 5.63701393e-09 5.63140207e-28] [-5.63701393e-09 -5.63701393e-09 -4.00536767e-28] [ 5.63701393e-09 -5.63701393e-09 6.04040649e-28] [-4.45488876e-29 -5.63701393e-09 5.63701393e-09] [-1.83764161e-28 5.63701393e-09 5.63701393e-09] [-1.24736885e-28 -5.63701393e-09 -5.63701393e-09] [ 7.12782202e-29 5.63701393e-09 -5.63701393e-09] [ 5.63701393e-09 -3.40395769e-28 -5.63701393e-09] [ 5.63701393e-09 2.15658884e-28 5.63701393e-09] [-5.63701393e-09 6.94539973e-29 -5.63701393e-09] [-5.63701393e-09 -3.01108213e-28 5.63701393e-09] [-5.63701393e-09 5.63701393e-09 8.92801976e-28] [ 5.63701393e-09 5.63701393e-09 4.91861987e-28] [-5.63701393e-09 -5.63701393e-09 3.90205988e-28] [ 5.63701393e-09 -5.63701393e-09 -1.08741553e-28] [ 2.13834661e-28 -5.63701393e-09 5.63701393e-09] [ 5.34586652e-29 5.63701393e-09 5.63701393e-09] [ 2.98477547e-28 -5.63701393e-09 -5.63701393e-09] [ 1.33646663e-28 5.63701393e-09 -5.63701393e-09] [ 5.63701393e-09 1.94190883e-28 -5.63701393e-09] [ 5.63701393e-09 -3.38148872e-29 5.63701393e-09] [-5.63701393e-09 -2.60207771e-28 -5.63701393e-09] [-5.63701393e-09 2.64662660e-28 5.63701393e-09] [-5.63701393e-09 5.63701393e-09 1.07340005e-29] [ 5.63701393e-09 5.63701393e-09 3.74633330e-29] [-5.63701393e-09 -5.63701393e-09 1.58551773e-28] [ 5.63701393e-09 -5.63701393e-09 5.32762429e-28] [-2.13834661e-28 -5.63701393e-09 5.63701393e-09] [ 5.65770873e-28 5.63701393e-09 5.63701393e-09] [ 3.56391101e-29 -5.63701393e-09 -5.63701393e-09] [-3.56391101e-29 5.63701393e-09 -5.63701393e-09] [ 5.63701393e-09 -6.47783094e-28 -5.63701393e-09] [ 5.63701393e-09 2.78027326e-28 5.63701393e-09] [-5.63701393e-09 -3.22576214e-28 -5.63701393e-09] [-5.63701393e-09 -2.12010438e-28 5.63701393e-09] [-5.63701393e-09 5.63701393e-09 -3.90205988e-28] [ 5.63701393e-09 5.63701393e-09 -4.27246647e-29] [-5.63701393e-09 -5.63701393e-09 -3.93854434e-28] [ 5.63701393e-09 -5.63701393e-09 -2.51297994e-28] [-1.55364246e-28 5.66511957e-09 -5.66511957e-09] [ 3.96485100e-28 -5.66511957e-09 -5.66511957e-09] [-2.45018882e-29 5.66511957e-09 5.66511957e-09] [ 1.42556440e-28 -5.66511957e-09 5.66511957e-09] [-5.66511957e-09 -6.54337909e-30 5.66511957e-09] [-5.66511957e-09 -1.80561949e-28 -5.66511957e-09] [ 5.66511957e-09 1.19864090e-28 5.66511957e-09] [ 5.66511957e-09 -1.38240506e-28 -5.66511957e-09] [ 5.66511957e-09 -5.66511957e-09 -1.44922839e-28] [-5.66511957e-09 -5.66511957e-09 1.99080454e-29] [ 5.66511957e-09 5.66511957e-09 1.09283729e-28] [-5.66511957e-09 5.66511957e-09 3.00843946e-28] [-8.46428865e-29 5.66511957e-09 -5.66511957e-09] [-3.28297229e-41 -5.66511957e-09 -5.66511957e-09] [ 9.35526640e-29 5.66511957e-09 5.66511957e-09] [-1.78195551e-28 -5.66511957e-09 5.66511957e-09] [-5.66511957e-09 3.85486832e-28 5.66511957e-09] [-5.66511957e-09 2.08849033e-30 -5.66511957e-09] [ 5.66511957e-09 2.16201059e-28 5.66511957e-09] [ 5.66511957e-09 -1.12761760e-29 -5.66511957e-09] [ 5.66511957e-09 -5.66511957e-09 -1.69703158e-28] [-5.66511957e-09 -5.66511957e-09 -2.77455780e-28] [ 5.66511957e-09 5.66511957e-09 2.01859535e-29] [-5.66511957e-09 5.66511957e-09 2.16201059e-28] [ 1.42556440e-28 5.66511957e-09 -5.66511957e-09] [-4.45488876e-29 -5.66511957e-09 -5.66511957e-09] [ 1.78195551e-28 5.66511957e-09 5.66511957e-09] [ 8.90977753e-29 -5.66511957e-09 5.66511957e-09] [-5.66511957e-09 2.36639844e-30 5.66511957e-09] [-5.66511957e-09 -2.25110837e-28 -5.66511957e-09] [ 5.66511957e-09 -1.13460709e-28 5.66511957e-09] [ 5.66511957e-09 -2.60749947e-28 -5.66511957e-09] [ 5.66511957e-09 -5.66511957e-09 -2.60749947e-28] [-5.66511957e-09 -5.66511957e-09 -1.44922839e-28] [ 5.66511957e-09 5.66511957e-09 6.47348411e-29] [-5.66511957e-09 5.66511957e-09 -2.38197595e-28] [-7.12782202e-29 5.66511957e-09 -5.66511957e-09] [-1.06917330e-28 -5.66511957e-09 -5.66511957e-09] [-2.22744438e-30 5.66511957e-09 5.66511957e-09] [ 1.72626940e-28 -5.66511957e-09 5.66511957e-09] [-5.66511957e-09 1.80561949e-28 5.66511957e-09] [-5.66511957e-09 2.43629341e-29 -5.66511957e-09] [ 5.66511957e-09 1.62742394e-28 5.66511957e-09] [ 5.66511957e-09 4.21824892e-29 -5.66511957e-09] [ 5.66511957e-09 -5.66511957e-09 -3.94396610e-28] [-5.66511957e-09 -5.66511957e-09 -2.83024391e-28] [ 5.66511957e-09 5.66511957e-09 3.81031943e-28] [-5.66511957e-09 5.66511957e-09 5.91662302e-29]] stress = [ 2.97433894e-10 2.97433894e-10 2.97433894e-10 -7.33287062e-31 -3.66457656e-33 -6.52207182e-53] energy per atom = -25.172695051672996 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0