element(s): ['O', 'Si'] AFLOW prototype label: A2B_cI144_206_2de_e Parameter names: ['a', 'x1', 'x2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['12.0878', '0.99990998', '0.72753021', '0.37750788', '0.86225898', '0.36158481', '0.37345964', '0.7551385', '0.44472022'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'Si'] representative atom coordinates = [[0.99990998 0. 0.25 ] [0.72753021 0. 0.25 ] [0.87750788 0.36225898 0.86158481] [0.37345964 0.7551385 0.44472022]] spacegroup = 206 cell = [[12.0878, 0, 0], [0, 12.0878, 0], [0, 0, 12.0878]] ========================================= Step Time Energy fmax BFGS: 0 15:55:45 -839.693398 25.624904 BFGS: 1 15:55:45 -911.402662 17.059789 BFGS: 2 15:55:46 -958.134632 14.043973 BFGS: 3 15:55:46 -1001.896893 12.360530 BFGS: 4 15:55:46 -1041.368606 10.866681 BFGS: 5 15:55:46 -1071.293959 7.530341 BFGS: 6 15:55:47 -1090.272993 5.449865 BFGS: 7 15:55:47 -1098.587673 4.307381 BFGS: 8 15:55:47 -1103.500854 4.620188 BFGS: 9 15:55:47 -1106.981908 5.038394 BFGS: 10 15:55:47 -1109.749611 5.358690 BFGS: 11 15:55:48 -1112.116578 5.612598 BFGS: 12 15:55:48 -1114.241684 5.827340 BFGS: 13 15:55:48 -1116.212232 6.010852 BFGS: 14 15:55:49 -1118.084401 6.175171 BFGS: 15 15:55:49 -1119.888053 6.323656 BFGS: 16 15:55:49 -1121.647618 6.463601 BFGS: 17 15:55:49 -1123.379141 6.594088 BFGS: 18 15:55:49 -1125.092746 6.715248 BFGS: 19 15:55:50 -1126.795331 6.834567 BFGS: 20 15:55:50 -1128.492056 6.948703 BFGS: 21 15:55:50 -1130.186914 7.057966 BFGS: 22 15:55:50 -1131.882768 7.165296 BFGS: 23 15:55:50 -1133.581503 7.271390 BFGS: 24 15:55:51 -1135.285222 7.379482 BFGS: 25 15:55:51 -1136.968521 7.487368 BFGS: 26 15:55:51 -1138.611333 7.596644 BFGS: 27 15:55:52 -1140.195222 7.705823 BFGS: 28 15:55:52 -1141.708025 7.812855 BFGS: 29 15:55:52 -1143.148221 7.915676 BFGS: 30 15:55:53 -1144.524540 8.014910 BFGS: 31 15:55:53 -1145.846340 8.106083 BFGS: 32 15:55:53 -1147.128677 8.191043 BFGS: 33 15:55:54 -1148.380851 8.270378 BFGS: 34 15:55:54 -1149.609683 8.344787 BFGS: 35 15:55:55 -1150.820152 8.414956 BFGS: 36 15:55:55 -1152.015959 8.481504 BFGS: 37 15:55:55 -1153.200058 8.548346 BFGS: 38 15:55:56 -1154.373677 8.609498 BFGS: 39 15:55:56 -1155.540224 8.665785 BFGS: 40 15:55:56 -1156.700756 8.723074 BFGS: 41 15:55:57 -1157.856238 8.778750 BFGS: 42 15:55:57 -1159.007426 8.833068 BFGS: 43 15:55:57 -1160.154974 8.886247 BFGS: 44 15:55:57 -1161.299447 8.938478 BFGS: 45 15:55:58 -1162.441340 8.989930 BFGS: 46 15:55:58 -1163.581101 9.040753 BFGS: 47 15:55:58 -1164.719143 9.091086 BFGS: 48 15:55:58 -1165.855883 9.141061 BFGS: 49 15:55:58 -1166.991837 9.190822 BFGS: 50 15:55:59 -1168.124013 9.241634 BFGS: 51 15:55:59 -1169.266982 9.288167 BFGS: 52 15:55:59 -1170.414798 9.332816 BFGS: 53 15:55:59 -1171.571418 9.375681 BFGS: 54 15:55:59 -1172.739739 9.416967 BFGS: 55 15:55:59 -1173.921596 9.456915 BFGS: 56 15:55:59 -1175.117954 9.495758 BFGS: 57 15:56:00 -1176.329137 9.533704 BFGS: 58 15:56:00 -1177.555154 9.573605 BFGS: 59 15:56:00 -1178.793068 9.610291 BFGS: 60 15:56:00 -1180.045194 9.646501 BFGS: 61 15:56:01 -1181.310887 9.682341 BFGS: 62 15:56:01 -1182.589497 9.717896 BFGS: 63 15:56:01 -1183.880406 9.753235 BFGS: 64 15:56:01 -1185.183061 9.788414 BFGS: 65 15:56:02 -1186.496983 9.823480 BFGS: 66 15:56:02 -1187.821774 9.858475 BFGS: 67 15:56:02 -1189.157199 9.895544 BFGS: 68 15:56:02 -1190.506408 9.930352 BFGS: 69 15:56:03 -1191.865108 9.965228 BFGS: 70 15:56:03 -1193.233249 10.000181 BFGS: 71 15:56:03 -1194.610829 10.035222 BFGS: 72 15:56:03 -1195.997883 10.070369 BFGS: 73 15:56:03 -1197.394468 10.105635 BFGS: 74 15:56:04 -1198.802307 10.144480 BFGS: 75 15:56:04 -1200.200080 10.179956 BFGS: 76 15:56:04 -1201.612186 10.215579 BFGS: 77 15:56:04 -1203.037776 10.251388 BFGS: 78 15:56:05 -1204.476163 10.287414 BFGS: 79 15:56:05 -1205.926980 10.326374 BFGS: 80 15:56:05 -1207.398012 10.362905 BFGS: 81 15:56:06 -1208.878794 10.399725 BFGS: 82 15:56:06 -1210.369670 10.440261 BFGS: 83 15:56:06 -1211.879452 10.477747 BFGS: 84 15:56:07 -1213.398290 10.515555 BFGS: 85 15:56:07 -1214.926679 10.553680 BFGS: 86 15:56:07 -1216.465104 10.592126 BFGS: 87 15:56:08 -1218.014107 10.628200 BFGS: 88 15:56:08 -1219.578795 10.667376 BFGS: 89 15:56:08 -1221.153813 10.706908 BFGS: 90 15:56:09 -1222.739699 10.746803 BFGS: 91 15:56:09 -1224.336964 10.787071 BFGS: 92 15:56:10 -1225.946360 10.830433 BFGS: 93 15:56:10 -1227.582612 10.871625 BFGS: 94 15:56:10 -1229.227712 10.913212 BFGS: 95 15:56:11 -1230.883077 10.955202 BFGS: 96 15:56:11 -1232.549889 10.997609 BFGS: 97 15:56:11 -1234.229502 11.043165 BFGS: 98 15:56:11 -1235.908004 11.086110 BFGS: 99 15:56:12 -1237.605083 11.129607 BFGS: 100 15:56:12 -1239.320113 11.173657 BFGS: 101 15:56:12 -1241.052808 11.218262 BFGS: 102 15:56:12 -1242.803145 11.263427 BFGS: 103 15:56:13 -1244.571311 11.309161 BFGS: 104 15:56:13 -1246.358803 11.363219 BFGS: 105 15:56:13 -1248.165110 11.410265 BFGS: 106 15:56:14 -1249.991127 11.457897 BFGS: 107 15:56:14 -1251.837358 11.506131 BFGS: 108 15:56:14 -1253.704569 11.554986 BFGS: 109 15:56:15 -1255.593717 11.604483 BFGS: 110 15:56:15 -1257.505931 11.654646 BFGS: 111 15:56:16 -1259.442496 11.705501 BFGS: 112 15:56:16 -1261.404866 11.757076 BFGS: 113 15:56:16 -1263.394682 11.809398 BFGS: 114 15:56:17 -1265.413798 11.862499 BFGS: 115 15:56:17 -1267.464316 11.916411 BFGS: 116 15:56:18 -1269.548632 11.971172 BFGS: 117 15:56:18 -1271.669487 12.026819 BFGS: 118 15:56:18 -1273.830035 12.083395 BFGS: 119 15:56:19 -1276.033927 12.140945 BFGS: 120 15:56:19 -1278.285410 12.199521 BFGS: 121 15:56:19 -1280.589453 12.259177 BFGS: 122 15:56:19 -1282.951912 12.319975 BFGS: 123 15:56:20 -1285.379729 12.381980 BFGS: 124 15:56:20 -1287.882216 12.448761 BFGS: 125 15:56:21 -1290.457167 12.513324 BFGS: 126 15:56:21 -1293.131659 12.579382 BFGS: 127 15:56:21 -1295.919021 12.647015 BFGS: 128 15:56:22 -1298.837433 12.721227 BFGS: 129 15:56:22 -1301.904382 12.792182 BFGS: 130 15:56:22 -1305.152119 12.865034 BFGS: 131 15:56:23 -1308.614734 12.939871 BFGS: 132 15:56:23 -1312.335635 13.016765 BFGS: 133 15:56:23 -1316.369870 13.095741 BFGS: 134 15:56:24 -1320.787014 13.176740 BFGS: 135 15:56:24 -1325.674757 13.262298 BFGS: 136 15:56:25 -1331.133554 13.346377 BFGS: 137 15:56:25 -1337.301706 13.430813 BFGS: 138 15:56:25 -1344.326659 13.513850 BFGS: 139 15:56:26 -1352.359745 13.595978 BFGS: 140 15:56:26 -1361.498634 13.665115 BFGS: 141 15:56:26 -1371.787108 13.720525 BFGS: 142 15:56:26 -1383.045383 13.747076 BFGS: 143 15:56:27 -1394.725100 13.736961 BFGS: 144 15:56:27 -1406.031511 13.683885 BFGS: 145 15:56:27 -1416.156628 13.589590 BFGS: 146 15:56:28 -1425.691304 13.451596 BFGS: 147 15:56:28 -1436.743451 13.240476 BFGS: 148 15:56:28 -1448.353429 12.947394 BFGS: 149 15:56:29 -1458.837381 12.626905 BFGS: 150 15:56:29 -1467.572932 12.343040 BFGS: 151 15:56:30 -1474.869119 12.119716 BFGS: 152 15:56:30 -1481.255591 11.946966 BFGS: 153 15:56:31 -1487.087888 11.808943 BFGS: 154 15:56:32 -1492.564912 11.693344 BFGS: 155 15:56:33 -1497.807468 11.591619 BFGS: 156 15:56:33 -1502.904052 11.497713 BFGS: 157 15:56:33 -1507.932653 11.406982 BFGS: 158 15:56:34 -1512.974493 11.318126 BFGS: 159 15:56:34 -1518.101083 11.221831 BFGS: 160 15:56:34 -1523.467894 11.114382 BFGS: 161 15:56:35 -1529.255916 10.987027 BFGS: 162 15:56:35 -1535.747452 10.824177 BFGS: 163 15:56:35 -1543.301480 10.600485 BFGS: 164 15:56:36 -1551.893470 10.268071 BFGS: 165 15:56:36 -1559.708972 9.883925 BFGS: 166 15:56:36 -1565.290214 9.558932 BFGS: 167 15:56:37 -1569.734622 9.779092 BFGS: 168 15:56:37 -1573.663495 10.244574 BFGS: 169 15:56:37 -1577.421268 10.621423 BFGS: 170 15:56:37 -1581.150756 10.979914 BFGS: 171 15:56:37 -1585.074348 11.205543 BFGS: 172 15:56:37 -1589.225469 11.418780 BFGS: 173 15:56:38 -1593.569674 11.394289 BFGS: 174 15:56:38 -1598.346412 11.301907 BFGS: 175 15:56:38 -1603.121327 10.978790 BFGS: 176 15:56:38 -1608.125478 10.535705 BFGS: 177 15:56:39 -1612.979149 9.986446 BFGS: 178 15:56:39 -1617.746758 9.396656 BFGS: 179 15:56:39 -1622.321697 8.805229 BFGS: 180 15:56:39 -1626.750332 8.420454 BFGS: 181 15:56:39 -1631.025460 8.537268 BFGS: 182 15:56:39 -1635.175777 8.647701 BFGS: 183 15:56:39 -1639.219746 8.755207 BFGS: 184 15:56:40 -1643.168923 8.861013 BFGS: 185 15:56:40 -1647.030283 8.959395 BFGS: 186 15:56:40 -1650.813695 9.050495 BFGS: 187 15:56:41 -1654.520870 9.138574 BFGS: 188 15:56:41 -1658.151207 9.222334 BFGS: 189 15:56:41 -1661.698640 9.300524 BFGS: 190 15:56:42 -1665.162531 9.374958 BFGS: 191 15:56:42 -1668.536857 9.444456 BFGS: 192 15:56:42 -1671.822757 9.513037 BFGS: 193 15:56:43 -1675.021641 9.578427 BFGS: 194 15:56:43 -1678.132353 9.638685 BFGS: 195 15:56:43 -1681.161740 9.695685 BFGS: 196 15:56:43 -1684.111702 9.740789 BFGS: 197 15:56:44 -1686.986695 9.796788 BFGS: 198 15:56:44 -1689.797338 9.841424 BFGS: 199 15:56:44 -1692.560944 9.897837 BFGS: 200 15:56:44 -1695.274732 9.939952 BFGS: 201 15:56:45 -1697.957880 10.000480 BFGS: 202 15:56:45 -1700.606910 10.042802 BFGS: 203 15:56:46 -1703.237709 10.107714 BFGS: 204 15:56:46 -1705.846438 10.154891 BFGS: 205 15:56:46 -1708.451105 10.225191 BFGS: 206 15:56:47 -1711.025732 10.257674 BFGS: 207 15:56:47 -1713.593256 10.286336 BFGS: 208 15:56:47 -1715.999392 10.394213 BFGS: 209 15:56:48 -1718.423014 10.472030 BFGS: 210 15:56:48 -1720.781515 10.513068 BFGS: 211 15:56:48 -1723.056154 10.539359 BFGS: 212 15:56:49 -1725.250479 10.562645 BFGS: 213 15:56:49 -1727.377843 10.583698 BFGS: 214 15:56:49 -1729.446651 10.597416 BFGS: 215 15:56:50 -1731.462515 10.607349 BFGS: 216 15:56:50 -1733.432248 10.614138 BFGS: 217 15:56:50 -1735.361793 10.618297 BFGS: 218 15:56:51 -1737.256319 10.619138 BFGS: 219 15:56:51 -1739.120752 10.619367 BFGS: 220 15:56:51 -1740.958074 10.617868 BFGS: 221 15:56:51 -1742.771791 10.615079 BFGS: 222 15:56:51 -1744.565054 10.611201 BFGS: 223 15:56:52 -1746.340593 10.606402 BFGS: 224 15:56:52 -1748.101066 10.603667 BFGS: 225 15:56:52 -1749.848702 10.597563 BFGS: 226 15:56:52 -1751.583984 10.590689 BFGS: 227 15:56:52 -1753.309069 10.583340 BFGS: 228 15:56:53 -1755.025957 10.575587 BFGS: 229 15:56:53 -1756.736387 10.567493 BFGS: 230 15:56:53 -1758.441866 10.559110 BFGS: 231 15:56:54 -1760.143667 10.550480 BFGS: 232 15:56:54 -1761.842964 10.544484 BFGS: 233 15:56:54 -1763.535765 10.535502 BFGS: 234 15:56:55 -1765.227763 10.526242 BFGS: 235 15:56:55 -1766.918994 10.516814 BFGS: 236 15:56:55 -1768.609604 10.507210 BFGS: 237 15:56:55 -1770.299726 10.497427 BFGS: 238 15:56:56 -1771.989483 10.487461 BFGS: 239 15:56:56 -1773.678980 10.477310 BFGS: 240 15:56:56 -1775.368315 10.466971 BFGS: 241 15:56:56 -1777.057574 10.456440 BFGS: 242 15:56:57 -1778.746837 10.445716 BFGS: 243 15:56:57 -1780.436178 10.434796 BFGS: 244 15:56:57 -1782.125669 10.423678 BFGS: 245 15:56:57 -1783.815388 10.415999 BFGS: 246 15:56:58 -1785.504032 10.404530 BFGS: 247 15:56:58 -1787.193131 10.392765 BFGS: 248 15:56:58 -1788.882682 10.380826 BFGS: 249 15:56:58 -1790.572742 10.368691 BFGS: 250 15:56:59 -1792.263363 10.356358 BFGS: 251 15:56:59 -1793.954605 10.343822 BFGS: 252 15:56:59 -1795.646529 10.331080 BFGS: 253 15:56:59 -1797.339601 10.321007 BFGS: 254 15:57:00 -1799.041158 10.308182 BFGS: 255 15:57:00 -1800.741931 10.294684 BFGS: 256 15:57:00 -1802.442506 10.281037 BFGS: 257 15:57:00 -1804.143408 10.267157 BFGS: 258 15:57:01 -1805.845003 10.253056 BFGS: 259 15:57:01 -1807.547571 10.238732 BFGS: 260 15:57:01 -1809.251340 10.224181 BFGS: 261 15:57:01 -1810.956689 10.212287 BFGS: 262 15:57:02 -1812.665258 10.196215 BFGS: 263 15:57:02 -1814.374969 10.181232 BFGS: 264 15:57:02 -1816.086415 10.165725 BFGS: 265 15:57:03 -1817.799825 10.150046 BFGS: 266 15:57:03 -1819.515467 10.134113 BFGS: 267 15:57:03 -1821.233663 10.121613 BFGS: 268 15:57:03 -1822.958714 10.105959 BFGS: 269 15:57:03 -1824.686441 10.089080 BFGS: 270 15:57:04 -1826.417207 10.072192 BFGS: 271 15:57:04 -1828.151450 10.054978 BFGS: 272 15:57:04 -1829.889573 10.037522 BFGS: 273 15:57:04 -1831.631995 10.019800 BFGS: 274 15:57:04 -1833.379152 10.001818 BFGS: 275 15:57:05 -1835.131519 9.983571 BFGS: 276 15:57:05 -1836.889615 9.965059 BFGS: 277 15:57:05 -1838.654422 9.949184 BFGS: 278 15:57:05 -1840.430863 9.933572 BFGS: 279 15:57:06 -1842.224282 9.917413 BFGS: 280 15:57:06 -1844.020332 9.900640 BFGS: 281 15:57:06 -1845.828333 9.881124 BFGS: 282 15:57:06 -1847.644719 9.860664 BFGS: 283 15:57:06 -1849.471559 9.840194 BFGS: 284 15:57:07 -1851.310727 9.819376 BFGS: 285 15:57:07 -1853.164145 9.798334 BFGS: 286 15:57:07 -1855.033848 9.777025 BFGS: 287 15:57:07 -1856.922097 9.755474 BFGS: 288 15:57:07 -1858.831516 9.729990 BFGS: 289 15:57:08 -1860.768926 9.707923 BFGS: 290 15:57:08 -1862.734067 9.685844 BFGS: 291 15:57:08 -1864.731083 9.663531 BFGS: 292 15:57:08 -1866.764791 9.641159 BFGS: 293 15:57:09 -1868.840756 9.618753 BFGS: 294 15:57:09 -1870.965405 9.596440 BFGS: 295 15:57:09 -1873.146081 9.574336 BFGS: 296 15:57:09 -1875.391032 9.552608 BFGS: 297 15:57:10 -1877.709307 9.531447 BFGS: 298 15:57:10 -1880.110516 9.511075 BFGS: 299 15:57:10 -1882.604501 9.491728 BFGS: 300 15:57:10 -1885.200971 9.473643 BFGS: 301 15:57:10 -1887.909252 9.651363 BFGS: 302 15:57:11 -1890.738275 9.886240 BFGS: 303 15:57:11 -1893.696802 10.123984 BFGS: 304 15:57:11 -1896.793748 10.362681 BFGS: 305 15:57:11 -1900.038371 10.600104 BFGS: 306 15:57:12 -1903.440999 10.830775 BFGS: 307 15:57:12 -1907.007618 11.058409 BFGS: 308 15:57:12 -1910.750136 11.273396 BFGS: 309 15:57:12 -1914.670578 11.472751 BFGS: 310 15:57:12 -1918.766157 11.648012 BFGS: 311 15:57:13 -1923.035471 11.790878 BFGS: 312 15:57:13 -1927.424224 11.891325 BFGS: 313 15:57:13 -1931.865089 11.939499 BFGS: 314 15:57:13 -1936.178711 11.887785 BFGS: 315 15:57:13 -1940.293350 11.793270 BFGS: 316 15:57:14 -1944.100183 11.674148 BFGS: 317 15:57:14 -1947.598624 11.551932 BFGS: 318 15:57:14 -1950.834732 11.432949 BFGS: 319 15:57:14 -1953.869355 11.323057 BFGS: 320 15:57:14 -1956.757277 11.220236 BFGS: 321 15:57:15 -1959.539390 11.123918 BFGS: 322 15:57:15 -1962.244283 11.033613 BFGS: 323 15:57:15 -1964.892527 10.947839 BFGS: 324 15:57:15 -1967.499072 10.863823 BFGS: 325 15:57:15 -1970.076479 10.783636 BFGS: 326 15:57:16 -1972.629964 10.705776 BFGS: 327 15:57:16 -1975.161194 10.631812 BFGS: 328 15:57:16 -1977.679642 10.554309 BFGS: 329 15:57:16 -1980.184078 10.480714 BFGS: 330 15:57:17 -1982.676402 10.402025 BFGS: 331 15:57:17 -1985.155463 10.328575 BFGS: 332 15:57:17 -1987.624751 10.250777 BFGS: 333 15:57:17 -1990.080902 10.177686 BFGS: 334 15:57:17 -1992.527148 10.100885 BFGS: 335 15:57:17 -1994.960513 10.028537 BFGS: 336 15:57:18 -1997.384757 9.967187 BFGS: 337 15:57:18 -1999.799748 9.984329 BFGS: 338 15:57:18 -2002.204689 10.003723 BFGS: 339 15:57:18 -2004.601384 10.017084 BFGS: 340 15:57:18 -2006.993649 10.032948 BFGS: 341 15:57:19 -2009.372980 10.048584 BFGS: 342 15:57:19 -2011.740779 10.063359 BFGS: 343 15:57:19 -2014.096776 10.077945 BFGS: 344 15:57:19 -2016.442691 10.094018 BFGS: 345 15:57:19 -2018.776877 10.109036 BFGS: 346 15:57:20 -2021.104569 10.121647 BFGS: 347 15:57:20 -2023.421268 10.134842 BFGS: 348 15:57:20 -2025.730682 10.149325 BFGS: 349 15:57:20 -2028.035353 10.161733 BFGS: 350 15:57:21 -2030.330819 10.173158 BFGS: 351 15:57:21 -2032.617080 10.184399 BFGS: 352 15:57:21 -2034.895734 10.194745 BFGS: 353 15:57:21 -2037.166390 10.205062 BFGS: 354 15:57:21 -2039.430980 10.217489 BFGS: 355 15:57:22 -2041.692821 10.227433 BFGS: 356 15:57:22 -2043.947310 10.258539 BFGS: 357 15:57:22 -2046.195454 10.618972 BFGS: 358 15:57:22 -2048.437394 10.978659 BFGS: 359 15:57:22 -2050.674049 11.337167 BFGS: 360 15:57:23 -2052.905342 11.694876 BFGS: 361 15:57:23 -2055.132183 12.051294 BFGS: 362 15:57:23 -2057.354297 12.406976 BFGS: 363 15:57:23 -2059.572655 12.761290 BFGS: 364 15:57:23 -2061.786778 13.115002 BFGS: 365 15:57:23 -2063.997946 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15:58:40 -2768.213585 42.151687 BFGS: 699 15:58:40 -2772.294354 41.593436 BFGS: 700 15:58:40 -2776.430933 41.033177 BFGS: 701 15:58:41 -2780.624920 40.454935 BFGS: 702 15:58:41 -2784.877122 39.872670 BFGS: 703 15:58:41 -2789.201310 39.276275 BFGS: 704 15:58:41 -2793.574585 38.668805 BFGS: 705 15:58:41 -2798.017988 38.040203 BFGS: 706 15:58:41 -2802.532228 37.408906 BFGS: 707 15:58:42 -2807.123115 36.755747 BFGS: 708 15:58:42 -2811.793201 36.094565 BFGS: 709 15:58:42 -2816.535043 35.410828 BFGS: 710 15:58:42 -2821.372612 34.719255 BFGS: 711 15:58:42 -2826.270703 34.001171 BFGS: 712 15:58:43 -2831.276345 33.269049 BFGS: 713 15:58:43 -2836.373601 32.510091 BFGS: 714 15:58:43 -2841.581883 31.734808 BFGS: 715 15:58:43 -2846.889528 30.927080 BFGS: 716 15:58:43 -2852.333989 30.089681 BFGS: 717 15:58:43 -2857.870664 29.222843 BFGS: 718 15:58:43 -2863.618168 28.287820 BFGS: 719 15:58:44 -2869.421854 27.314467 BFGS: 720 15:58:44 -2875.544641 26.181076 BFGS: 721 15:58:44 -2881.677836 24.884902 BFGS: 722 15:58:44 -2884.702025 23.647573 BFGS: 723 15:58:44 -2885.895282 23.868834 BFGS: 724 15:58:44 -2886.934190 23.846490 BFGS: 725 15:58:45 -2888.005942 23.941152 BFGS: 726 15:58:45 -2889.009086 23.941301 BFGS: 727 15:58:45 -2890.011287 23.973437 BFGS: 728 15:58:45 -2890.975230 23.971072 BFGS: 729 15:58:45 -2891.923488 23.975745 BFGS: 730 15:58:45 -2892.840448 23.954597 BFGS: 731 15:58:45 -2893.735453 23.931912 BFGS: 732 15:58:46 -2894.600380 23.894670 BFGS: 733 15:58:46 -2895.438845 23.849091 BFGS: 734 15:58:46 -2896.248995 23.791943 BFGS: 735 15:58:46 -2897.030172 23.721329 BFGS: 736 15:58:47 -2897.783479 23.650828 BFGS: 737 15:58:47 -2898.509254 23.562676 BFGS: 738 15:58:47 -2899.209023 23.466258 BFGS: 739 15:58:48 -2899.881592 23.356802 BFGS: 740 15:58:48 -2900.528171 23.236625 BFGS: 741 15:58:48 -2901.149688 23.098664 BFGS: 742 15:58:48 -2901.746418 22.955997 BFGS: 743 15:58:49 -2902.321424 22.800380 BFGS: 744 15:58:49 -2902.873568 22.628286 BFGS: 745 15:58:49 -2903.406327 22.443634 BFGS: 746 15:58:49 -2903.919762 22.242147 BFGS: 747 15:58:50 -2904.416233 22.025543 BFGS: 748 15:58:50 -2904.897289 21.791806 BFGS: 749 15:58:50 -2905.365391 21.540239 BFGS: 750 15:58:51 -2905.822092 21.266032 BFGS: 751 15:58:51 -2906.269874 20.973100 BFGS: 752 15:58:51 -2906.711895 20.650910 BFGS: 753 15:58:51 -2907.149427 20.311412 BFGS: 754 15:58:52 -2907.588605 19.939824 BFGS: 755 15:58:52 -2908.029806 19.541313 BFGS: 756 15:58:52 -2908.478951 19.109542 BFGS: 757 15:58:52 -2908.940334 18.639001 BFGS: 758 15:58:53 -2909.418939 18.125518 BFGS: 759 15:58:53 -2909.920547 17.563516 BFGS: 760 15:58:53 -2910.451830 16.946138 BFGS: 761 15:58:53 -2911.020798 16.264619 BFGS: 762 15:58:53 -2911.636141 15.508000 BFGS: 763 15:58:54 -2912.311846 14.660640 BFGS: 764 15:58:54 -2913.061114 13.703155 BFGS: 765 15:58:54 -2913.907401 12.596700 BFGS: 766 15:58:54 -2914.877055 11.674368 BFGS: 767 15:58:54 -2916.036874 10.556693 BFGS: 768 15:58:54 -2917.502586 9.027724 BFGS: 769 15:58:55 -2919.596860 6.459279 BFGS: 770 15:58:55 -2921.672795 4.339359 BFGS: 771 15:58:55 -2922.426019 4.175576 BFGS: 772 15:58:55 -2922.988020 4.204969 BFGS: 773 15:58:55 -2923.486646 4.216057 BFGS: 774 15:58:55 -2923.944225 4.219419 BFGS: 775 15:58:56 -2924.366379 4.217245 BFGS: 776 15:58:56 -2924.753961 4.217822 BFGS: 777 15:58:56 -2925.103901 4.209590 BFGS: 778 15:58:56 -2925.417733 4.206418 BFGS: 779 15:58:56 -2925.693348 4.202834 BFGS: 780 15:58:56 -2925.929671 4.203617 BFGS: 781 15:58:56 -2926.125021 4.197576 BFGS: 782 15:58:57 -2926.279410 4.275529 BFGS: 783 15:58:57 -2926.392826 4.383581 BFGS: 784 15:58:57 -2926.466778 4.497071 BFGS: 785 15:58:57 -2926.505889 4.610398 BFGS: 786 15:58:57 -2926.519259 4.661551 BFGS: 787 15:58:57 -2926.543904 4.792038 BFGS: 788 15:58:58 -2926.565692 4.863323 BFGS: 789 15:58:58 -2926.656555 5.069505 BFGS: 790 15:58:58 -2926.832420 5.313081 BFGS: 791 15:58:58 -2927.263830 5.648263 BFGS: 792 15:58:58 -2928.167371 5.946971 BFGS: 793 15:58:58 -2929.156256 5.957974 BFGS: 794 15:58:59 -2930.229561 5.820553 BFGS: 795 15:58:59 -2931.526993 5.577234 BFGS: 796 15:58:59 -2933.127109 5.306599 BFGS: 797 15:58:59 -2935.177094 5.152753 BFGS: 798 15:58:59 -2938.007297 4.711661 BFGS: 799 15:59:00 -2941.953501 3.484016 BFGS: 800 15:59:00 -2944.430855 1.824087 BFGS: 801 15:59:00 -2944.991991 1.556205 BFGS: 802 15:59:00 -2945.348725 1.378407 BFGS: 803 15:59:00 -2945.615015 1.184334 BFGS: 804 15:59:00 -2945.823180 0.979258 BFGS: 805 15:59:00 -2945.982656 0.763054 BFGS: 806 15:59:01 -2946.102176 0.553160 BFGS: 807 15:59:01 -2946.179934 0.334118 BFGS: 808 15:59:01 -2946.220463 0.109189 BFGS: 809 15:59:01 -2946.227684 0.115306 BFGS: 810 15:59:01 -2946.228762 0.122600 BFGS: 811 15:59:01 -2946.230583 0.132918 BFGS: 812 15:59:01 -2946.233534 0.121469 BFGS: 813 15:59:02 -2946.235452 0.117628 BFGS: 814 15:59:02 -2946.241577 0.122164 BFGS: 815 15:59:02 -2946.286690 0.187989 BFGS: 816 15:59:02 -2946.443663 0.300371 BFGS: 817 15:59:02 -2946.773874 0.476156 BFGS: 818 15:59:02 -2947.337272 0.649874 BFGS: 819 15:59:02 -2948.173718 0.822928 BFGS: 820 15:59:03 -2949.306065 0.997000 BFGS: 821 15:59:03 -2950.751313 1.180481 BFGS: 822 15:59:03 -2952.518168 1.493622 BFGS: 823 15:59:03 -2954.560529 1.822507 BFGS: 824 15:59:03 -2956.874661 2.167322 BFGS: 825 15:59:03 -2959.444534 2.523867 BFGS: 826 15:59:04 -2962.241434 2.890611 BFGS: 827 15:59:04 -2965.238718 3.264539 BFGS: 828 15:59:04 -2968.450355 3.648300 BFGS: 829 15:59:04 -2971.786427 4.022710 BFGS: 830 15:59:04 -2975.279237 4.400777 BFGS: 831 15:59:04 -2978.931970 4.791407 BFGS: 832 15:59:04 -2982.666870 5.158521 BFGS: 833 15:59:04 -2986.515827 5.536654 BFGS: 834 15:59:05 -2990.396845 5.904210 BFGS: 835 15:59:05 -2994.350332 6.268061 BFGS: 836 15:59:05 -2998.346435 6.619194 BFGS: 837 15:59:05 -3002.381531 6.961466 BFGS: 838 15:59:05 -3006.454465 7.299953 BFGS: 839 15:59:05 -3010.557585 7.626498 BFGS: 840 15:59:05 -3014.688218 7.945916 BFGS: 841 15:59:06 -3018.840415 8.253586 BFGS: 842 15:59:06 -3023.029365 8.560107 BFGS: 843 15:59:06 -3027.217088 8.859944 BFGS: 844 15:59:06 -3031.439839 9.151388 BFGS: 845 15:59:06 -3035.650030 9.429787 BFGS: 846 15:59:06 -3039.890361 9.709103 BFGS: 847 15:59:06 -3044.139584 9.981274 BFGS: 848 15:59:07 -3048.403876 10.243568 BFGS: 849 15:59:07 -3052.661646 10.505155 BFGS: 850 15:59:07 -3057.024493 10.770500 BFGS: 851 15:59:07 -3061.272837 11.005723 BFGS: 852 15:59:07 -3065.599625 11.248159 BFGS: 853 15:59:07 -3069.858312 11.471422 BFGS: 854 15:59:07 -3074.192090 11.701770 BFGS: 855 15:59:08 -3078.460145 11.913769 BFGS: 856 15:59:08 -3082.807725 12.134126 BFGS: 857 15:59:08 -3087.082192 12.335105 BFGS: 858 15:59:08 -3091.451148 12.547595 BFGS: 859 15:59:08 -3095.731934 12.741462 BFGS: 860 15:59:08 -3100.167125 12.956282 BFGS: 861 15:59:08 -3104.492787 13.145875 BFGS: 862 15:59:09 -3108.963802 13.353870 BFGS: 863 15:59:09 -3113.368188 13.541733 BFGS: 864 15:59:09 -3117.791519 13.734466 BFGS: 865 15:59:09 -3122.121742 13.902103 BFGS: 866 15:59:09 -3126.563629 14.085862 BFGS: 867 15:59:09 -3130.943981 14.251460 BFGS: 868 15:59:10 -3135.409321 14.430255 BFGS: 869 15:59:10 -3139.846921 14.596261 BFGS: 870 15:59:10 -3144.275310 14.763092 BFGS: 871 15:59:10 -3148.639572 14.913277 BFGS: 872 15:59:10 -3153.116386 15.077858 BFGS: 873 15:59:10 -3157.699199 15.254861 BFGS: 874 15:59:10 -3162.171643 15.404959 BFGS: 875 15:59:11 -3166.705393 15.567430 BFGS: 876 15:59:11 -3171.815311 15.809853 BFGS: 877 15:59:11 -3177.982946 16.251111 BFGS: 878 15:59:11 -3182.223160 16.342179 BFGS: 879 15:59:11 -3186.671327 16.477800 BFGS: 880 15:59:11 -3190.896620 16.571107 BFGS: 881 15:59:11 -3195.274479 16.688272 BFGS: 882 15:59:12 -3199.503175 16.775444 BFGS: 883 15:59:12 -3203.878813 16.892218 BFGS: 884 15:59:12 -3208.107554 16.973042 BFGS: 885 15:59:12 -3212.546517 17.098193 BFGS: 886 15:59:12 -3216.587057 17.127093 BFGS: 887 15:59:12 -3220.546783 17.141607 BFGS: 888 15:59:12 -3224.649125 17.181871 BFGS: 889 15:59:13 -3228.871932 17.251158 BFGS: 890 15:59:13 -3233.163021 17.327840 BFGS: 891 15:59:13 -3237.469407 17.406519 BFGS: 892 15:59:13 -3241.780384 17.484450 BFGS: 893 15:59:13 -3246.090540 17.564144 BFGS: 894 15:59:13 -3250.396906 17.641561 BFGS: 895 15:59:14 -3254.715319 17.714970 BFGS: 896 15:59:14 -3259.018174 17.788150 BFGS: 897 15:59:14 -3263.319579 17.855725 BFGS: 898 15:59:14 -3267.607042 17.919936 BFGS: 899 15:59:14 -3271.884972 17.981195 BFGS: 900 15:59:14 -3276.153175 18.042437 BFGS: 901 15:59:14 -3280.410523 18.097880 BFGS: 902 15:59:15 -3284.657551 18.150554 BFGS: 903 15:59:15 -3288.893548 18.203910 BFGS: 904 15:59:15 -3293.110012 18.254704 BFGS: 905 15:59:15 -3297.328981 18.304338 BFGS: 906 15:59:15 -3301.530391 18.346049 BFGS: 907 15:59:15 -3305.715069 18.384133 BFGS: 908 15:59:15 -3309.883644 18.418856 BFGS: 909 15:59:16 -3314.035095 18.450234 BFGS: 910 15:59:16 -3318.168414 18.478216 BFGS: 911 15:59:16 -3322.282564 18.502742 BFGS: 912 15:59:16 -3326.376530 18.523745 BFGS: 913 15:59:16 -3330.449283 18.541160 BFGS: 914 15:59:16 -3334.500431 18.564115 BFGS: 915 15:59:17 -3338.574461 18.581950 BFGS: 916 15:59:17 -3342.599346 18.590108 BFGS: 917 15:59:17 -3346.583693 18.596149 BFGS: 918 15:59:17 -3350.542654 18.594674 BFGS: 919 15:59:17 -3354.464301 18.589877 BFGS: 920 15:59:17 -3358.377526 18.581328 BFGS: 921 15:59:17 -3362.272912 18.578898 BFGS: 922 15:59:18 -3366.139230 18.562489 BFGS: 923 15:59:18 -3370.003222 18.545782 BFGS: 924 15:59:18 -3373.846153 18.523897 BFGS: 925 15:59:18 -3377.675938 18.499082 BFGS: 926 15:59:18 -3381.487129 18.470803 BFGS: 927 15:59:18 -3385.279492 18.447163 BFGS: 928 15:59:19 -3389.044384 18.410956 BFGS: 929 15:59:19 -3392.794018 18.371398 BFGS: 930 15:59:19 -3396.519023 18.328183 BFGS: 931 15:59:19 -3400.219825 18.284659 BFGS: 932 15:59:19 -3403.874807 18.231781 BFGS: 933 15:59:19 -3407.520642 18.176235 BFGS: 934 15:59:20 -3411.141148 18.116982 BFGS: 935 15:59:20 -3414.734667 18.053607 BFGS: 936 15:59:20 -3418.300185 17.991289 BFGS: 937 15:59:20 -3421.829299 17.922483 BFGS: 938 15:59:20 -3425.328979 17.845752 BFGS: 939 15:59:20 -3428.803617 17.765507 BFGS: 940 15:59:21 -3432.247843 17.680953 BFGS: 941 15:59:21 -3435.659678 17.592076 BFGS: 942 15:59:21 -3439.038648 17.498809 BFGS: 943 15:59:21 -3442.384032 17.401144 BFGS: 944 15:59:21 -3445.695398 17.301941 BFGS: 945 15:59:21 -3448.973672 17.195151 BFGS: 946 15:59:22 -3452.215620 17.087741 BFGS: 947 15:59:22 -3455.416889 16.971469 BFGS: 948 15:59:22 -3458.587587 16.851487 BFGS: 949 15:59:22 -3461.721712 16.727062 BFGS: 950 15:59:22 -3464.818646 16.598153 BFGS: 951 15:59:22 -3467.878018 16.464741 BFGS: 952 15:59:22 -3470.899599 16.330503 BFGS: 953 15:59:23 -3473.879573 16.188157 BFGS: 954 15:59:23 -3476.825374 16.041284 BFGS: 955 15:59:23 -3479.732057 15.893591 BFGS: 956 15:59:23 -3482.593575 15.744450 BFGS: 957 15:59:23 -3485.402300 15.582051 BFGS: 958 15:59:23 -3488.193553 15.417443 BFGS: 959 15:59:23 -3490.942414 15.251705 BFGS: 960 15:59:24 -3493.648015 15.077144 BFGS: 961 15:59:24 -3496.315612 14.898816 BFGS: 962 15:59:24 -3498.941802 14.715828 BFGS: 963 15:59:24 -3501.526322 14.528445 BFGS: 964 15:59:24 -3504.069160 14.336515 BFGS: 965 15:59:24 -3506.569938 14.145296 BFGS: 966 15:59:25 -3509.022013 13.943669 BFGS: 967 15:59:25 -3511.440073 13.738543 BFGS: 968 15:59:25 -3513.813068 13.528573 BFGS: 969 15:59:25 -3516.143422 13.314297 BFGS: 970 15:59:25 -3518.430454 13.099183 BFGS: 971 15:59:25 -3520.672731 12.876216 BFGS: 972 15:59:25 -3522.872913 12.648366 BFGS: 973 15:59:26 -3525.028140 12.420001 BFGS: 974 15:59:26 -3527.132825 12.184199 BFGS: 975 15:59:26 -3529.200600 11.943116 BFGS: 976 15:59:26 -3531.221675 11.697526 BFGS: 977 15:59:26 -3533.198559 11.452315 BFGS: 978 15:59:26 -3535.130283 11.198052 BFGS: 979 15:59:27 -3537.015090 10.951380 BFGS: 980 15:59:27 -3538.855434 10.687941 BFGS: 981 15:59:27 -3540.647420 10.420162 BFGS: 982 15:59:27 -3542.393292 10.147876 BFGS: 983 15:59:27 -3544.091059 9.871140 BFGS: 984 15:59:27 -3545.741263 9.589876 BFGS: 985 15:59:28 -3547.343149 9.307909 BFGS: 986 15:59:28 -3548.899275 9.022146 BFGS: 987 15:59:28 -3550.390384 8.734070 BFGS: 988 15:59:28 -3551.861236 8.435341 BFGS: 989 15:59:28 -3553.256701 8.131107 BFGS: 990 15:59:28 -3554.619811 7.825893 BFGS: 991 15:59:28 -3555.915447 7.512851 BFGS: 992 15:59:29 -3557.175104 7.195323 BFGS: 993 15:59:29 -3558.370105 6.873321 BFGS: 994 15:59:29 -3559.522012 6.551012 BFGS: 995 15:59:29 -3560.611920 6.223295 BFGS: 996 15:59:29 -3561.658688 5.887353 BFGS: 997 15:59:29 -3562.641231 5.546407 BFGS: 998 15:59:30 -3563.576861 5.212915 BFGS: 999 15:59:30 -3564.453605 4.863440 BFGS: 1000 15:59:30 -3565.271225 4.510563 BFGS: 1001 15:59:30 -3566.032291 4.156841 BFGS: 1002 15:59:30 -3566.733667 3.793388 BFGS: 1003 15:59:30 -3567.375490 3.424575 BFGS: 1004 15:59:31 -3567.960045 3.046560 BFGS: 1005 15:59:31 -3568.480019 2.673105 BFGS: 1006 15:59:31 -3568.937602 2.282351 BFGS: 1007 15:59:31 -3569.335312 1.895898 BFGS: 1008 15:59:31 -3569.663323 1.499678 BFGS: 1009 15:59:31 -3569.930103 1.105477 BFGS: 1010 15:59:31 -3570.126128 0.688683 BFGS: 1011 15:59:32 -3570.255746 0.464833 BFGS: 1012 15:59:32 -3570.312202 0.421296 BFGS: 1013 15:59:32 -3570.323316 0.305244 BFGS: 1014 15:59:32 -3570.340218 0.261723 BFGS: 1015 15:59:32 -3570.372940 0.151721 BFGS: 1016 15:59:32 -3570.378965 0.131985 BFGS: 1017 15:59:33 -3570.381230 0.040183 BFGS: 1018 15:59:33 -3570.381503 0.036693 BFGS: 1019 15:59:33 -3570.381778 0.023746 BFGS: 1020 15:59:33 -3570.381963 0.008607 BFGS: 1021 15:59:33 -3570.382015 0.003746 BFGS: 1022 15:59:33 -3570.382019 0.001739 BFGS: 1023 15:59:34 -3570.382019 0.000773 BFGS: 1024 15:59:34 -3570.382019 0.000320 BFGS: 1025 15:59:34 -3570.382019 0.000029 BFGS: 1026 15:59:34 -3570.382019 0.000007 BFGS: 1027 15:59:34 -3570.382019 0.000001 BFGS: 1028 15:59:34 -3570.382019 0.000000 BFGS: 1029 15:59:34 -3570.382019 0.000000 BFGS: 1030 15:59:35 -3570.382019 0.000000 BFGS: 1031 15:59:35 -3570.382019 0.000000 Minimization converged after 1031 steps. Maximum force component: 1.1256696748815078e-08 eV/Angstrom Maximum stress component: 2.4292371155274096e-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 = [[9.96698174e-01 5.76199312e-33 2.50000000e-01] [5.03301826e-01 2.00879683e-32 7.50000000e-01] [3.30182645e-03 5.00000000e-01 2.50000000e-01] [4.96698174e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 9.96698174e-01 6.96655525e-32] [7.50000000e-01 5.03301826e-01 0.00000000e+00] [2.50000000e-01 3.30182645e-03 5.00000000e-01] [7.50000000e-01 4.96698174e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 9.96698174e-01] [1.46954519e-16 7.50000000e-01 5.03301826e-01] [5.00000000e-01 2.50000000e-01 3.30182645e-03] [5.00000000e-01 7.50000000e-01 4.96698174e-01] [3.30182645e-03 1.99203284e-32 7.50000000e-01] [4.96698174e-01 2.67153903e-32 2.50000000e-01] [9.96698174e-01 5.00000000e-01 7.50000000e-01] [5.03301826e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.30182645e-03 1.00690371e-31] [2.50000000e-01 4.96698174e-01 3.52326780e-32] [7.50000000e-01 9.96698174e-01 5.00000000e-01] [2.50000000e-01 5.03301826e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 3.30182645e-03] [1.46954519e-16 2.50000000e-01 4.96698174e-01] [5.00000000e-01 7.50000000e-01 9.96698174e-01] [5.00000000e-01 2.50000000e-01 5.03301826e-01] [8.44519624e-01 9.36534776e-33 2.50000000e-01] [6.55480376e-01 1.01545315e-32 7.50000000e-01] [1.55480376e-01 5.00000000e-01 2.50000000e-01] [3.44519624e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 8.44519624e-01 5.80154897e-33] [7.50000000e-01 6.55480376e-01 7.91477949e-33] [2.50000000e-01 1.55480376e-01 5.00000000e-01] [7.50000000e-01 3.44519624e-01 5.00000000e-01] [1.46954519e-16 2.50000000e-01 8.44519624e-01] [1.46954519e-16 7.50000000e-01 6.55480376e-01] [5.00000000e-01 2.50000000e-01 1.55480376e-01] [5.00000000e-01 7.50000000e-01 3.44519624e-01] [1.55480376e-01 0.00000000e+00 7.50000000e-01] [3.44519624e-01 0.00000000e+00 2.50000000e-01] [8.44519624e-01 5.00000000e-01 7.50000000e-01] [6.55480376e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 1.55480376e-01 0.00000000e+00] [2.50000000e-01 3.44519624e-01 0.00000000e+00] [7.50000000e-01 8.44519624e-01 5.00000000e-01] [2.50000000e-01 6.55480376e-01 5.00000000e-01] [1.46954519e-16 7.50000000e-01 1.55480376e-01] [1.46954519e-16 2.50000000e-01 3.44519624e-01] [5.00000000e-01 7.50000000e-01 8.44519624e-01] [5.00000000e-01 2.50000000e-01 6.55480376e-01] [8.75963710e-01 5.12884171e-01 9.07078258e-01] [6.24036290e-01 4.87115829e-01 4.07078258e-01] [1.24036290e-01 1.28841715e-02 5.92921742e-01] [3.75963710e-01 9.87115829e-01 9.29217423e-02] [9.07078258e-01 8.75963710e-01 5.12884171e-01] [4.07078258e-01 6.24036290e-01 4.87115829e-01] [5.92921742e-01 1.24036290e-01 1.28841715e-02] [9.29217423e-02 3.75963710e-01 9.87115829e-01] [5.12884171e-01 9.07078258e-01 8.75963710e-01] [4.87115829e-01 4.07078258e-01 6.24036290e-01] [1.28841715e-02 5.92921742e-01 1.24036290e-01] [9.87115829e-01 9.29217423e-02 3.75963710e-01] [3.75963710e-01 1.28841715e-02 4.07078258e-01] [1.24036290e-01 9.87115829e-01 9.07078258e-01] [6.24036290e-01 5.12884171e-01 9.29217423e-02] [8.75963710e-01 4.87115829e-01 5.92921742e-01] [4.07078258e-01 3.75963710e-01 1.28841715e-02] [9.07078258e-01 1.24036290e-01 9.87115829e-01] [9.29217423e-02 6.24036290e-01 5.12884171e-01] [5.92921742e-01 8.75963710e-01 4.87115829e-01] [1.28841715e-02 4.07078258e-01 3.75963710e-01] [9.87115829e-01 9.07078258e-01 1.24036290e-01] [5.12884171e-01 9.29217423e-02 6.24036290e-01] [4.87115829e-01 5.92921742e-01 8.75963710e-01] [1.24036290e-01 4.87115829e-01 9.29217423e-02] [3.75963710e-01 5.12884171e-01 5.92921742e-01] [8.75963710e-01 9.87115829e-01 4.07078258e-01] [6.24036290e-01 1.28841715e-02 9.07078258e-01] [9.29217423e-02 1.24036290e-01 4.87115829e-01] [5.92921742e-01 3.75963710e-01 5.12884171e-01] [4.07078258e-01 8.75963710e-01 9.87115829e-01] [9.07078258e-01 6.24036290e-01 1.28841715e-02] [4.87115829e-01 9.29217423e-02 1.24036290e-01] [5.12884171e-01 5.92921742e-01 3.75963710e-01] [9.87115829e-01 4.07078258e-01 8.75963710e-01] [1.28841715e-02 9.07078258e-01 6.24036290e-01] [6.24036290e-01 9.87115829e-01 5.92921742e-01] [8.75963710e-01 1.28841715e-02 9.29217423e-02] [3.75963710e-01 4.87115829e-01 9.07078258e-01] [1.24036290e-01 5.12884171e-01 4.07078258e-01] [5.92921742e-01 6.24036290e-01 9.87115829e-01] [9.29217423e-02 8.75963710e-01 1.28841715e-02] [9.07078258e-01 3.75963710e-01 4.87115829e-01] [4.07078258e-01 1.24036290e-01 5.12884171e-01] [9.87115829e-01 5.92921742e-01 6.24036290e-01] [1.28841715e-02 9.29217423e-02 8.75963710e-01] [4.87115829e-01 9.07078258e-01 3.75963710e-01] [5.12884171e-01 4.07078258e-01 1.24036290e-01] [3.26023856e-01 6.01462551e-01 3.09060291e-01] [1.73976144e-01 3.98537449e-01 8.09060291e-01] [6.73976144e-01 1.01462551e-01 1.90939709e-01] [8.26023856e-01 8.98537449e-01 6.90939709e-01] [3.09060291e-01 3.26023856e-01 6.01462551e-01] [8.09060291e-01 1.73976144e-01 3.98537449e-01] [1.90939709e-01 6.73976144e-01 1.01462551e-01] [6.90939709e-01 8.26023856e-01 8.98537449e-01] [6.01462551e-01 3.09060291e-01 3.26023856e-01] [3.98537449e-01 8.09060291e-01 1.73976144e-01] [1.01462551e-01 1.90939709e-01 6.73976144e-01] [8.98537449e-01 6.90939709e-01 8.26023856e-01] [8.26023856e-01 1.01462551e-01 8.09060291e-01] [6.73976144e-01 8.98537449e-01 3.09060291e-01] [1.73976144e-01 6.01462551e-01 6.90939709e-01] [3.26023856e-01 3.98537449e-01 1.90939709e-01] [8.09060291e-01 8.26023856e-01 1.01462551e-01] [3.09060291e-01 6.73976144e-01 8.98537449e-01] [6.90939709e-01 1.73976144e-01 6.01462551e-01] [1.90939709e-01 3.26023856e-01 3.98537449e-01] [1.01462551e-01 8.09060291e-01 8.26023856e-01] [8.98537449e-01 3.09060291e-01 6.73976144e-01] [6.01462551e-01 6.90939709e-01 1.73976144e-01] [3.98537449e-01 1.90939709e-01 3.26023856e-01] [6.73976144e-01 3.98537449e-01 6.90939709e-01] [8.26023856e-01 6.01462551e-01 1.90939709e-01] [3.26023856e-01 8.98537449e-01 8.09060291e-01] [1.73976144e-01 1.01462551e-01 3.09060291e-01] [6.90939709e-01 6.73976144e-01 3.98537449e-01] [1.90939709e-01 8.26023856e-01 6.01462551e-01] [8.09060291e-01 3.26023856e-01 8.98537449e-01] [3.09060291e-01 1.73976144e-01 1.01462551e-01] [3.98537449e-01 6.90939709e-01 6.73976144e-01] [6.01462551e-01 1.90939709e-01 8.26023856e-01] [8.98537449e-01 8.09060291e-01 3.26023856e-01] [1.01462551e-01 3.09060291e-01 1.73976144e-01] [1.73976144e-01 8.98537449e-01 1.90939709e-01] [3.26023856e-01 1.01462551e-01 6.90939709e-01] [8.26023856e-01 3.98537449e-01 3.09060291e-01] [6.73976144e-01 6.01462551e-01 8.09060291e-01] [1.90939709e-01 1.73976144e-01 8.98537449e-01] [6.90939709e-01 3.26023856e-01 1.01462551e-01] [3.09060291e-01 8.26023856e-01 3.98537449e-01] [8.09060291e-01 6.73976144e-01 6.01462551e-01] [8.98537449e-01 1.90939709e-01 1.73976144e-01] [1.01462551e-01 6.90939709e-01 3.26023856e-01] [3.98537449e-01 3.09060291e-01 8.26023856e-01] [6.01462551e-01 8.09060291e-01 6.73976144e-01]] cellpar = Cell([[8.37056638097978, -1.3330078888065844e-36, 0.0], [1.2694388040738568e-36, 8.370566380979776, 0.0], [0.0, 0.0, 8.37056638097978]]) forces = [[ 6.77658535e-09 7.04342674e-29 -3.52171337e-29] [-6.77658535e-09 5.28257006e-29 6.16299840e-29] [-6.77658535e-09 8.80428343e-29 -5.28257006e-29] [ 6.77658535e-09 4.40214172e-29 -8.80428343e-30] [-8.80428343e-30 6.77658535e-09 8.80428343e-30] [ 7.04342674e-29 -6.77658535e-09 -3.52171337e-29] [-3.52171337e-29 -6.77658535e-09 1.76085669e-29] [ 5.28257006e-29 6.77658535e-09 -5.28257006e-29] [ 7.48364092e-29 -4.40214172e-30 6.77658535e-09] [ 3.52171337e-29 7.04342674e-29 -6.77658535e-09] [ 8.80428343e-29 -3.52171337e-29 -6.77658535e-09] [ 1.76085669e-29 5.28257006e-29 6.77658535e-09] [-6.77658535e-09 -5.28257006e-29 5.28257006e-29] [ 6.77658535e-09 -1.40868535e-28 5.28257006e-29] [ 6.77658535e-09 1.45270677e-28 1.23259968e-28] [-6.77658535e-09 -1.76085669e-29 0.00000000e+00] [ 3.52171337e-29 -6.77658535e-09 -1.14455685e-28] [-5.28257006e-29 6.77658535e-09 -3.52171337e-29] [ 3.52171337e-29 6.77658535e-09 -7.04342674e-29] [ 1.76085669e-29 -6.77658535e-09 -1.36466393e-28] [-4.40214172e-29 3.52171337e-29 -6.77658535e-09] [-1.05651401e-28 -5.28257006e-29 6.77658535e-09] [ 5.34085677e-66 3.52171337e-29 6.77658535e-09] [-6.82331966e-29 1.65080314e-29 -6.77658535e-09] [ 1.43489161e-09 -3.52171337e-29 7.04342674e-29] [-1.43489161e-09 -7.04342674e-29 -3.43917321e-29] [-1.43489161e-09 5.28257006e-29 1.76085669e-28] [ 1.43489161e-09 -1.76085669e-29 4.40214172e-29] [ 8.80428343e-29 1.43489161e-09 3.52171337e-29] [-1.21058897e-28 -1.43489161e-09 0.00000000e+00] [ 3.52171337e-29 -1.43489161e-09 3.52171337e-29] [ 4.40214172e-29 1.43489161e-09 0.00000000e+00] [ 4.84235589e-29 9.68471177e-29 1.43489161e-09] [-7.92385509e-29 -1.40868535e-28 -1.43489161e-09] [ 4.40214172e-29 1.60127905e-28 -1.43489161e-09] [-7.04342674e-29 3.52171337e-29 1.43489161e-09] [-1.43489161e-09 -5.28257006e-29 2.11302802e-28] [ 1.43489161e-09 -1.65080314e-29 -7.04342674e-29] [ 1.43489161e-09 -7.04342674e-29 -4.40214172e-29] [-1.43489161e-09 9.68471177e-29 3.52171337e-29] [ 1.14455685e-28 -1.43489161e-09 1.76085669e-29] [ 2.46519936e-28 1.43489161e-09 5.03323000e-29] [ 1.76085669e-29 1.43489161e-09 -1.40868535e-28] [ 5.28257006e-29 -1.43489161e-09 3.52171337e-29] [-5.28257006e-29 1.05651401e-28 -1.43489161e-09] [ 4.84235589e-29 1.01249259e-28 1.43489161e-09] [-5.76405431e-29 1.76085669e-29 1.43489161e-09] [ 1.14455685e-28 5.28257006e-29 -1.43489161e-09] [-2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 1.66317357e-10] [-1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 2.57510522e-09] [ 8.67385489e-09 1.66317357e-10 -2.57510522e-09] [-2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 1.66317357e-10] [-1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 2.57510522e-09] [ 8.67385489e-09 1.66317357e-10 -2.57510522e-09] [ 2.57510522e-09 8.67385489e-09 1.66317357e-10] [-2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 8.67385489e-09 1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [-8.67385489e-09 -1.66317357e-10 2.57510522e-09] [ 2.57510522e-09 8.67385489e-09 1.66317357e-10] [-2.57510522e-09 -8.67385489e-09 1.66317357e-10] [-2.57510522e-09 8.67385489e-09 -1.66317357e-10] [ 2.57510522e-09 -8.67385489e-09 -1.66317357e-10] [ 1.66317357e-10 2.57510522e-09 8.67385489e-09] [ 1.66317357e-10 -2.57510522e-09 -8.67385489e-09] [-1.66317357e-10 -2.57510522e-09 8.67385489e-09] [-1.66317357e-10 2.57510522e-09 -8.67385489e-09] [ 8.67385489e-09 1.66317357e-10 2.57510522e-09] [-8.67385489e-09 1.66317357e-10 -2.57510522e-09] [ 8.67385489e-09 -1.66317357e-10 -2.57510522e-09] [-8.67385489e-09 -1.66317357e-10 2.57510522e-09] [-4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 4.79731660e-09 3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [ 3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 4.79731660e-09] [-3.84858619e-09 1.12566967e-08 -4.79731660e-09] [-4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 4.79731660e-09 3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [ 3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 4.79731660e-09] [-3.84858619e-09 1.12566967e-08 -4.79731660e-09] [ 4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [-1.12566967e-08 4.79731660e-09 3.84858619e-09] [-3.84858619e-09 1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [ 3.84858619e-09 -1.12566967e-08 4.79731660e-09] [ 4.79731660e-09 -3.84858619e-09 1.12566967e-08] [-4.79731660e-09 3.84858619e-09 1.12566967e-08] [-4.79731660e-09 -3.84858619e-09 -1.12566967e-08] [ 4.79731660e-09 3.84858619e-09 -1.12566967e-08] [ 1.12566967e-08 4.79731660e-09 -3.84858619e-09] [ 1.12566967e-08 -4.79731660e-09 3.84858619e-09] [-1.12566967e-08 -4.79731660e-09 -3.84858619e-09] [-1.12566967e-08 4.79731660e-09 3.84858619e-09] [-3.84858619e-09 1.12566967e-08 4.79731660e-09] [ 3.84858619e-09 1.12566967e-08 -4.79731660e-09] [-3.84858619e-09 -1.12566967e-08 -4.79731660e-09] [ 3.84858619e-09 -1.12566967e-08 4.79731660e-09]] stress = [-2.42923712e-10 -2.42923712e-10 -2.42923712e-10 0.00000000e+00 0.00000000e+00 -1.31914803e-63] energy per atom = -24.794319579419795 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0