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 22:22:29 -839.693398 25.624904 BFGS: 1 22:22:32 -911.402662 17.059789 BFGS: 2 22:22:33 -958.134632 14.043973 BFGS: 3 22:22:34 -1001.896893 12.360530 BFGS: 4 22:22:36 -1041.368606 10.866681 BFGS: 5 22:22:37 -1071.293959 7.530341 BFGS: 6 22:22:38 -1090.272993 5.449865 BFGS: 7 22:22:41 -1098.587673 4.307381 BFGS: 8 22:22:44 -1103.500854 4.620188 BFGS: 9 22:22:48 -1106.981908 5.038394 BFGS: 10 22:22:53 -1109.749611 5.358690 BFGS: 11 22:23:01 -1112.116578 5.612598 BFGS: 12 22:23:04 -1114.241684 5.827340 BFGS: 13 22:23:09 -1116.212232 6.010852 BFGS: 14 22:23:16 -1118.084401 6.175171 BFGS: 15 22:23:20 -1119.888053 6.323656 BFGS: 16 22:23:27 -1121.647618 6.463601 BFGS: 17 22:23:33 -1123.379141 6.594088 BFGS: 18 22:23:37 -1125.092746 6.715248 BFGS: 19 22:23:41 -1126.795331 6.834567 BFGS: 20 22:23:45 -1128.492056 6.948703 BFGS: 21 22:23:52 -1130.186914 7.057966 BFGS: 22 22:23:57 -1131.882768 7.165296 BFGS: 23 22:24:03 -1133.581503 7.271390 BFGS: 24 22:24:09 -1135.285222 7.379482 BFGS: 25 22:24:14 -1136.968521 7.487368 BFGS: 26 22:24:18 -1138.611333 7.596644 BFGS: 27 22:24:22 -1140.195222 7.705823 BFGS: 28 22:24:26 -1141.708025 7.812855 BFGS: 29 22:24:30 -1143.148221 7.915676 BFGS: 30 22:24:33 -1144.524540 8.014910 BFGS: 31 22:24:36 -1145.846340 8.106083 BFGS: 32 22:24:37 -1147.128677 8.191043 BFGS: 33 22:24:40 -1148.380851 8.270378 BFGS: 34 22:24:42 -1149.609683 8.344787 BFGS: 35 22:24:47 -1150.820152 8.414956 BFGS: 36 22:24:51 -1152.015959 8.481504 BFGS: 37 22:24:53 -1153.200058 8.548346 BFGS: 38 22:24:57 -1154.373677 8.609498 BFGS: 39 22:25:00 -1155.540224 8.665785 BFGS: 40 22:25:04 -1156.700756 8.723074 BFGS: 41 22:25:09 -1157.856238 8.778750 BFGS: 42 22:25:13 -1159.007426 8.833068 BFGS: 43 22:25:19 -1160.154974 8.886247 BFGS: 44 22:25:23 -1161.299447 8.938478 BFGS: 45 22:25:26 -1162.441340 8.989930 BFGS: 46 22:25:28 -1163.581101 9.040753 BFGS: 47 22:25:33 -1164.719143 9.091086 BFGS: 48 22:25:38 -1165.855883 9.141061 BFGS: 49 22:25:41 -1166.991837 9.190822 BFGS: 50 22:25:44 -1168.124013 9.241634 BFGS: 51 22:25:47 -1169.266982 9.288167 BFGS: 52 22:25:51 -1170.414798 9.332816 BFGS: 53 22:25:55 -1171.571418 9.375681 BFGS: 54 22:26:02 -1172.739739 9.416967 BFGS: 55 22:26:05 -1173.921596 9.456915 BFGS: 56 22:26:12 -1175.117954 9.495758 BFGS: 57 22:26:17 -1176.329137 9.533704 BFGS: 58 22:26:21 -1177.555154 9.573605 BFGS: 59 22:26:26 -1178.793068 9.610291 BFGS: 60 22:26:30 -1180.045194 9.646501 BFGS: 61 22:26:35 -1181.310887 9.682341 BFGS: 62 22:26:37 -1182.589497 9.717896 BFGS: 63 22:26:39 -1183.880406 9.753235 BFGS: 64 22:26:45 -1185.183061 9.788414 BFGS: 65 22:26:51 -1186.496983 9.823480 BFGS: 66 22:26:54 -1187.821774 9.858475 BFGS: 67 22:26:56 -1189.157199 9.895544 BFGS: 68 22:26:59 -1190.506408 9.930352 BFGS: 69 22:27:00 -1191.865108 9.965228 BFGS: 70 22:27:02 -1193.233249 10.000181 BFGS: 71 22:27:08 -1194.610829 10.035222 BFGS: 72 22:27:15 -1195.997883 10.070369 BFGS: 73 22:27:19 -1197.394468 10.105635 BFGS: 74 22:27:22 -1198.802307 10.144480 BFGS: 75 22:27:25 -1200.200080 10.179956 BFGS: 76 22:27:28 -1201.612186 10.215579 BFGS: 77 22:27:30 -1203.037776 10.251388 BFGS: 78 22:27:34 -1204.476163 10.287414 BFGS: 79 22:27:39 -1205.926980 10.326374 BFGS: 80 22:27:41 -1207.398012 10.362905 BFGS: 81 22:27:45 -1208.878794 10.399725 BFGS: 82 22:27:50 -1210.369670 10.440261 BFGS: 83 22:27:54 -1211.879452 10.477747 BFGS: 84 22:27:57 -1213.398290 10.515555 BFGS: 85 22:28:00 -1214.926679 10.553680 BFGS: 86 22:28:06 -1216.465104 10.592126 BFGS: 87 22:28:11 -1218.014107 10.628200 BFGS: 88 22:28:14 -1219.578795 10.667376 BFGS: 89 22:28:20 -1221.153813 10.706908 BFGS: 90 22:28:22 -1222.739699 10.746803 BFGS: 91 22:28:24 -1224.336964 10.787071 BFGS: 92 22:28:29 -1225.946360 10.830433 BFGS: 93 22:28:32 -1227.582612 10.871625 BFGS: 94 22:28:37 -1229.227712 10.913212 BFGS: 95 22:28:43 -1230.883077 10.955202 BFGS: 96 22:28:47 -1232.549889 10.997609 BFGS: 97 22:28:48 -1234.229502 11.043165 BFGS: 98 22:28:50 -1235.908004 11.086110 BFGS: 99 22:28:52 -1237.605083 11.129607 BFGS: 100 22:28:53 -1239.320113 11.173657 BFGS: 101 22:29:01 -1241.052808 11.218262 BFGS: 102 22:29:04 -1242.803145 11.263427 BFGS: 103 22:29:08 -1244.571311 11.309161 BFGS: 104 22:29:10 -1246.358803 11.363219 BFGS: 105 22:29:11 -1248.165110 11.410265 BFGS: 106 22:29:13 -1249.991127 11.457897 BFGS: 107 22:29:14 -1251.837358 11.506131 BFGS: 108 22:29:16 -1253.704569 11.554986 BFGS: 109 22:29:18 -1255.593717 11.604483 BFGS: 110 22:29:19 -1257.505931 11.654646 BFGS: 111 22:29:21 -1259.442496 11.705501 BFGS: 112 22:29:22 -1261.404866 11.757076 BFGS: 113 22:29:25 -1263.394682 11.809398 BFGS: 114 22:29:26 -1265.413798 11.862499 BFGS: 115 22:29:27 -1267.464316 11.916411 BFGS: 116 22:29:28 -1269.548632 11.971172 BFGS: 117 22:29:32 -1271.669487 12.026819 BFGS: 118 22:29:37 -1273.830035 12.083395 BFGS: 119 22:29:42 -1276.033927 12.140945 BFGS: 120 22:29:46 -1278.285410 12.199521 BFGS: 121 22:29:49 -1280.589453 12.259177 BFGS: 122 22:29:53 -1282.951912 12.319975 BFGS: 123 22:29:57 -1285.379729 12.381980 BFGS: 124 22:30:02 -1287.882216 12.448761 BFGS: 125 22:30:05 -1290.457167 12.513324 BFGS: 126 22:30:12 -1293.131659 12.579382 BFGS: 127 22:30:18 -1295.919021 12.647015 BFGS: 128 22:30:23 -1298.837433 12.721227 BFGS: 129 22:30:29 -1301.904382 12.792182 BFGS: 130 22:30:34 -1305.152119 12.865034 BFGS: 131 22:30:38 -1308.614734 12.939871 BFGS: 132 22:30:43 -1312.335635 13.016765 BFGS: 133 22:30:45 -1316.369870 13.095741 BFGS: 134 22:30:48 -1320.787014 13.176740 BFGS: 135 22:30:50 -1325.674757 13.262298 BFGS: 136 22:30:52 -1331.133554 13.346377 BFGS: 137 22:30:57 -1337.301706 13.430813 BFGS: 138 22:31:04 -1344.326659 13.513850 BFGS: 139 22:31:10 -1352.359745 13.595978 BFGS: 140 22:31:16 -1361.498634 13.665115 BFGS: 141 22:31:19 -1371.787108 13.720525 BFGS: 142 22:31:21 -1383.045383 13.747076 BFGS: 143 22:31:23 -1394.725100 13.736961 BFGS: 144 22:31:24 -1406.031511 13.683885 BFGS: 145 22:31:30 -1416.156628 13.589590 BFGS: 146 22:31:33 -1425.691304 13.451596 BFGS: 147 22:31:35 -1436.743451 13.240476 BFGS: 148 22:31:36 -1448.353429 12.947394 BFGS: 149 22:31:38 -1458.837381 12.626905 BFGS: 150 22:31:42 -1467.572932 12.343040 BFGS: 151 22:31:46 -1474.869119 12.119716 BFGS: 152 22:31:47 -1481.255591 11.946966 BFGS: 153 22:31:50 -1487.087888 11.808943 BFGS: 154 22:31:54 -1492.564912 11.693344 BFGS: 155 22:31:59 -1497.807468 11.591619 BFGS: 156 22:32:01 -1502.904052 11.497713 BFGS: 157 22:32:07 -1507.932653 11.406982 BFGS: 158 22:32:10 -1512.974493 11.318126 BFGS: 159 22:32:15 -1518.101083 11.221831 BFGS: 160 22:32:21 -1523.467894 11.114382 BFGS: 161 22:32:26 -1529.255916 10.987027 BFGS: 162 22:32:30 -1535.747452 10.824177 BFGS: 163 22:32:33 -1543.301480 10.600485 BFGS: 164 22:32:35 -1551.893470 10.268071 BFGS: 165 22:32:39 -1559.708972 9.883925 BFGS: 166 22:32:45 -1565.290214 9.558932 BFGS: 167 22:32:50 -1569.734622 9.779092 BFGS: 168 22:32:57 -1573.663495 10.244574 BFGS: 169 22:33:01 -1577.421268 10.621423 BFGS: 170 22:33:04 -1581.150756 10.979914 BFGS: 171 22:33:06 -1585.074348 11.205543 BFGS: 172 22:33:10 -1589.225469 11.418780 BFGS: 173 22:33:15 -1593.569674 11.394289 BFGS: 174 22:33:20 -1598.346412 11.301907 BFGS: 175 22:33:25 -1603.121327 10.978790 BFGS: 176 22:33:28 -1608.125478 10.535705 BFGS: 177 22:33:30 -1612.979149 9.986446 BFGS: 178 22:33:36 -1617.746758 9.396656 BFGS: 179 22:33:40 -1622.321697 8.805229 BFGS: 180 22:33:44 -1626.750332 8.420454 BFGS: 181 22:33:50 -1631.025460 8.537268 BFGS: 182 22:33:54 -1635.175777 8.647701 BFGS: 183 22:34:00 -1639.219746 8.755207 BFGS: 184 22:34:04 -1643.168923 8.861013 BFGS: 185 22:34:08 -1647.030283 8.959395 BFGS: 186 22:34:12 -1650.813695 9.050495 BFGS: 187 22:34:17 -1654.520870 9.138574 BFGS: 188 22:34:21 -1658.151207 9.222334 BFGS: 189 22:34:23 -1661.698640 9.300524 BFGS: 190 22:34:26 -1665.162531 9.374958 BFGS: 191 22:34:28 -1668.536857 9.444456 BFGS: 192 22:34:29 -1671.822757 9.513037 BFGS: 193 22:34:31 -1675.021641 9.578427 BFGS: 194 22:34:32 -1678.132353 9.638685 BFGS: 195 22:34:34 -1681.161740 9.695685 BFGS: 196 22:34:35 -1684.111702 9.740789 BFGS: 197 22:34:36 -1686.986695 9.796788 BFGS: 198 22:34:38 -1689.797338 9.841424 BFGS: 199 22:34:39 -1692.560944 9.897837 BFGS: 200 22:34:40 -1695.274732 9.939952 BFGS: 201 22:34:42 -1697.957880 10.000480 BFGS: 202 22:34:44 -1700.606910 10.042802 BFGS: 203 22:34:45 -1703.237709 10.107714 BFGS: 204 22:34:47 -1705.846438 10.154891 BFGS: 205 22:34:50 -1708.451105 10.225191 BFGS: 206 22:34:53 -1711.025732 10.257674 BFGS: 207 22:34:56 -1713.593256 10.286336 BFGS: 208 22:34:59 -1715.999392 10.394213 BFGS: 209 22:35:03 -1718.423014 10.472030 BFGS: 210 22:35:09 -1720.781515 10.513068 BFGS: 211 22:35:12 -1723.056153 10.539359 BFGS: 212 22:35:15 -1725.250478 10.562645 BFGS: 213 22:35:17 -1727.377842 10.583698 BFGS: 214 22:35:19 -1729.446650 10.597416 BFGS: 215 22:35:21 -1731.462514 10.607348 BFGS: 216 22:35:23 -1733.432246 10.614138 BFGS: 217 22:35:25 -1735.361792 10.618297 BFGS: 218 22:35:28 -1737.256318 10.619138 BFGS: 219 22:35:30 -1739.120750 10.619367 BFGS: 220 22:35:32 -1740.958072 10.617868 BFGS: 221 22:35:33 -1742.771789 10.615079 BFGS: 222 22:35:35 -1744.565052 10.611200 BFGS: 223 22:35:36 -1746.340592 10.606402 BFGS: 224 22:35:38 -1748.101064 10.603667 BFGS: 225 22:35:39 -1749.848700 10.597563 BFGS: 226 22:35:40 -1751.583982 10.590689 BFGS: 227 22:35:42 -1753.309067 10.583340 BFGS: 228 22:35:43 -1755.025955 10.575587 BFGS: 229 22:35:45 -1756.736385 10.567493 BFGS: 230 22:35:46 -1758.441864 10.559110 BFGS: 231 22:35:47 -1760.143665 10.550480 BFGS: 232 22:35:49 -1761.842962 10.544483 BFGS: 233 22:35:50 -1763.535763 10.535502 BFGS: 234 22:35:52 -1765.227761 10.526242 BFGS: 235 22:35:53 -1766.918992 10.516814 BFGS: 236 22:35:54 -1768.609602 10.507210 BFGS: 237 22:35:56 -1770.299725 10.497427 BFGS: 238 22:35:57 -1771.989481 10.487461 BFGS: 239 22:35:58 -1773.678979 10.477310 BFGS: 240 22:36:00 -1775.368313 10.466970 BFGS: 241 22:36:01 -1777.057572 10.456440 BFGS: 242 22:36:03 -1778.746835 10.445716 BFGS: 243 22:36:04 -1780.436177 10.434796 BFGS: 244 22:36:06 -1782.125668 10.423678 BFGS: 245 22:36:07 -1783.815386 10.415998 BFGS: 246 22:36:09 -1785.504030 10.404530 BFGS: 247 22:36:11 -1787.193129 10.392765 BFGS: 248 22:36:12 -1788.882680 10.380826 BFGS: 249 22:36:14 -1790.572740 10.368691 BFGS: 250 22:36:21 -1792.263362 10.356358 BFGS: 251 22:36:26 -1793.954604 10.343822 BFGS: 252 22:36:30 -1795.646527 10.331080 BFGS: 253 22:36:35 -1797.339599 10.321006 BFGS: 254 22:36:38 -1799.041156 10.308182 BFGS: 255 22:36:40 -1800.741929 10.294684 BFGS: 256 22:36:44 -1802.442504 10.281036 BFGS: 257 22:36:51 -1804.143406 10.267156 BFGS: 258 22:36:53 -1805.845001 10.253056 BFGS: 259 22:36:57 -1807.547569 10.238731 BFGS: 260 22:36:59 -1809.251339 10.224181 BFGS: 261 22:37:03 -1810.956687 10.212287 BFGS: 262 22:37:05 -1812.665256 10.196215 BFGS: 263 22:37:06 -1814.374968 10.181231 BFGS: 264 22:37:08 -1816.086413 10.165725 BFGS: 265 22:37:10 -1817.799824 10.150045 BFGS: 266 22:37:14 -1819.515466 10.134112 BFGS: 267 22:37:18 -1821.233662 10.121612 BFGS: 268 22:37:22 -1822.958713 10.105958 BFGS: 269 22:37:25 -1824.686439 10.089080 BFGS: 270 22:37:30 -1826.417205 10.072191 BFGS: 271 22:37:32 -1828.151448 10.054978 BFGS: 272 22:37:37 -1829.889572 10.037522 BFGS: 273 22:37:41 -1831.631993 10.019800 BFGS: 274 22:37:43 -1833.379150 10.001817 BFGS: 275 22:37:44 -1835.131518 9.983571 BFGS: 276 22:37:47 -1836.889613 9.965059 BFGS: 277 22:37:52 -1838.654420 9.949183 BFGS: 278 22:37:54 -1840.430862 9.933572 BFGS: 279 22:37:58 -1842.224280 9.917413 BFGS: 280 22:38:02 -1844.020331 9.900640 BFGS: 281 22:38:07 -1845.828332 9.881124 BFGS: 282 22:38:12 -1847.644717 9.860663 BFGS: 283 22:38:15 -1849.471558 9.840194 BFGS: 284 22:38:18 -1851.310726 9.819376 BFGS: 285 22:38:20 -1853.164143 9.798334 BFGS: 286 22:38:24 -1855.033846 9.777025 BFGS: 287 22:38:28 -1856.922095 9.755474 BFGS: 288 22:38:32 -1858.831515 9.729990 BFGS: 289 22:38:34 -1860.768925 9.707923 BFGS: 290 22:38:39 -1862.734066 9.685844 BFGS: 291 22:38:43 -1864.731081 9.663531 BFGS: 292 22:38:47 -1866.764789 9.641159 BFGS: 293 22:38:51 -1868.840755 9.618753 BFGS: 294 22:38:57 -1870.965404 9.596440 BFGS: 295 22:39:01 -1873.146080 9.574336 BFGS: 296 22:39:04 -1875.391032 9.552608 BFGS: 297 22:39:05 -1877.709306 9.531447 BFGS: 298 22:39:07 -1880.110515 9.511075 BFGS: 299 22:39:08 -1882.604501 9.491728 BFGS: 300 22:39:10 -1885.200970 9.473643 BFGS: 301 22:39:11 -1887.909252 9.651362 BFGS: 302 22:39:14 -1890.738274 9.886239 BFGS: 303 22:39:16 -1893.696801 10.123984 BFGS: 304 22:39:17 -1896.793747 10.362680 BFGS: 305 22:39:20 -1900.038371 10.600103 BFGS: 306 22:39:21 -1903.440998 10.830774 BFGS: 307 22:39:24 -1907.007617 11.058408 BFGS: 308 22:39:26 -1910.750135 11.273395 BFGS: 309 22:39:28 -1914.670577 11.472750 BFGS: 310 22:39:30 -1918.766156 11.648011 BFGS: 311 22:39:33 -1923.035469 11.790877 BFGS: 312 22:39:39 -1927.424223 11.891324 BFGS: 313 22:39:46 -1931.865088 11.939498 BFGS: 314 22:39:52 -1936.178713 11.887786 BFGS: 315 22:39:57 -1940.293353 11.793273 BFGS: 316 22:40:01 -1944.100183 11.674153 BFGS: 317 22:40:05 -1947.598619 11.551939 BFGS: 318 22:40:07 -1950.834721 11.432957 BFGS: 319 22:40:08 -1953.869339 11.323068 BFGS: 320 22:40:10 -1956.757256 11.220248 BFGS: 321 22:40:11 -1959.539364 11.123933 BFGS: 322 22:40:12 -1962.244252 11.033629 BFGS: 323 22:40:13 -1964.892493 10.947857 BFGS: 324 22:40:14 -1967.499035 10.863843 BFGS: 325 22:40:15 -1970.076438 10.783657 BFGS: 326 22:40:16 -1972.629920 10.705798 BFGS: 327 22:40:17 -1975.161147 10.631836 BFGS: 328 22:40:19 -1977.679593 10.554335 BFGS: 329 22:40:20 -1980.184027 10.480741 BFGS: 330 22:40:21 -1982.676349 10.402054 BFGS: 331 22:40:24 -1985.155407 10.328604 BFGS: 332 22:40:26 -1987.624693 10.250808 BFGS: 333 22:40:28 -1990.080841 10.177718 BFGS: 334 22:40:29 -1992.527085 10.100919 BFGS: 335 22:40:30 -1994.960449 10.028572 BFGS: 336 22:40:31 -1997.384690 9.967178 BFGS: 337 22:40:31 -1999.799679 9.984319 BFGS: 338 22:40:32 -2002.204618 10.003713 BFGS: 339 22:40:33 -2004.601310 10.017074 BFGS: 340 22:40:35 -2006.993573 10.032937 BFGS: 341 22:40:36 -2009.372902 10.048573 BFGS: 342 22:40:38 -2011.740698 10.063348 BFGS: 343 22:40:40 -2014.096693 10.077934 BFGS: 344 22:40:41 -2016.442605 10.094006 BFGS: 345 22:40:43 -2018.776788 10.109024 BFGS: 346 22:40:44 -2021.104478 10.121634 BFGS: 347 22:40:46 -2023.421175 10.134829 BFGS: 348 22:40:47 -2025.730586 10.149312 BFGS: 349 22:40:49 -2028.035255 10.161720 BFGS: 350 22:40:51 -2030.330718 10.173144 BFGS: 351 22:40:52 -2032.616977 10.184385 BFGS: 352 22:40:54 -2034.895629 10.194730 BFGS: 353 22:40:55 -2037.166281 10.205046 BFGS: 354 22:40:56 -2039.430869 10.217473 BFGS: 355 22:40:58 -2041.692707 10.227417 BFGS: 356 22:40:59 -2043.947194 10.258554 BFGS: 357 22:41:00 -2046.195335 10.618987 BFGS: 358 22:41:02 -2048.437273 10.978675 BFGS: 359 22:41:03 -2050.673925 11.337184 BFGS: 360 22:41:05 -2052.905216 11.694894 BFGS: 361 22:41:06 -2055.132054 12.051312 BFGS: 362 22:41:07 -2057.354166 12.406994 BFGS: 363 22:41:09 -2059.572521 12.761309 BFGS: 364 22:41:10 -2061.786642 13.115021 BFGS: 365 22:41:11 -2063.997807 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22:50:34 -2768.211638 42.152286 BFGS: 699 22:50:36 -2772.292346 41.594057 BFGS: 700 22:50:37 -2776.428855 41.033807 BFGS: 701 22:50:39 -2780.622775 40.455586 BFGS: 702 22:50:40 -2784.874902 39.873333 BFGS: 703 22:50:42 -2789.199017 39.276958 BFGS: 704 22:50:43 -2793.572210 38.669502 BFGS: 705 22:50:44 -2798.015535 38.040920 BFGS: 706 22:50:46 -2802.529687 37.409639 BFGS: 707 22:50:47 -2807.120488 36.756501 BFGS: 708 22:50:49 -2811.790479 36.095337 BFGS: 709 22:50:52 -2816.532228 35.411622 BFGS: 710 22:50:53 -2821.369693 34.720068 BFGS: 711 22:50:54 -2826.267683 34.002007 BFGS: 712 22:50:56 -2831.273211 33.269907 BFGS: 713 22:50:57 -2836.370357 32.510973 BFGS: 714 22:50:59 -2841.578514 31.735715 BFGS: 715 22:51:00 -2846.886039 30.928014 BFGS: 716 22:51:02 -2852.330360 30.090645 BFGS: 717 22:51:03 -2857.866903 29.223837 BFGS: 718 22:51:07 -2863.614245 28.288858 BFGS: 719 22:51:09 -2869.417789 27.315547 BFGS: 720 22:51:11 -2875.540368 26.182251 BFGS: 721 22:51:14 -2881.673560 24.886231 BFGS: 722 22:51:15 -2884.699796 23.648235 BFGS: 723 22:51:17 -2885.892967 23.869472 BFGS: 724 22:51:19 -2886.931998 23.847212 BFGS: 725 22:51:20 -2888.003807 23.941879 BFGS: 726 22:51:21 -2889.006977 23.941988 BFGS: 727 22:51:23 -2890.009251 23.974178 BFGS: 728 22:51:24 -2890.973204 23.971767 BFGS: 729 22:51:26 -2891.921517 23.976477 BFGS: 730 22:51:27 -2892.838494 23.955302 BFGS: 731 22:51:28 -2893.733544 23.932632 BFGS: 732 22:51:29 -2894.598493 23.895375 BFGS: 733 22:51:31 -2895.436997 23.849803 BFGS: 734 22:51:32 -2896.247171 23.792645 BFGS: 735 22:51:34 -2897.028382 23.722031 BFGS: 736 22:51:35 -2897.781719 23.651525 BFGS: 737 22:51:37 -2898.507529 23.563373 BFGS: 738 22:51:38 -2899.207329 23.466950 BFGS: 739 22:51:40 -2899.879932 23.357494 BFGS: 740 22:51:41 -2900.526545 23.237312 BFGS: 741 22:51:42 -2901.148097 23.099351 BFGS: 742 22:51:43 -2901.744857 22.956679 BFGS: 743 22:51:44 -2902.319899 22.801068 BFGS: 744 22:51:45 -2902.872073 22.628968 BFGS: 745 22:51:46 -2903.404866 22.444321 BFGS: 746 22:51:47 -2903.918330 22.242833 BFGS: 747 22:51:48 -2904.414833 22.026237 BFGS: 748 22:51:49 -2904.895917 21.792500 BFGS: 749 22:51:51 -2905.364045 21.540939 BFGS: 750 22:51:52 -2905.820771 21.266743 BFGS: 751 22:51:53 -2906.268575 20.973821 BFGS: 752 22:51:54 -2906.710613 20.651646 BFGS: 753 22:51:55 -2907.148160 20.312164 BFGS: 754 22:51:56 -2907.587350 19.940598 BFGS: 755 22:51:57 -2908.028558 19.542113 BFGS: 756 22:51:58 -2908.477703 19.110371 BFGS: 757 22:51:59 -2908.939081 18.639868 BFGS: 758 22:52:00 -2909.417672 18.126430 BFGS: 759 22:52:01 -2909.919257 17.564484 BFGS: 760 22:52:02 -2910.450507 16.947172 BFGS: 761 22:52:03 -2911.019427 16.265736 BFGS: 762 22:52:04 -2911.634707 15.509219 BFGS: 763 22:52:05 -2912.310328 14.661989 BFGS: 764 22:52:06 -2913.059482 13.704670 BFGS: 765 22:52:08 -2913.905621 12.598447 BFGS: 766 22:52:09 -2914.875060 11.675395 BFGS: 767 22:52:10 -2916.034557 10.558126 BFGS: 768 22:52:11 -2917.499690 9.029977 BFGS: 769 22:52:13 -2919.592529 6.464314 BFGS: 770 22:52:15 -2921.670660 4.339779 BFGS: 771 22:52:16 -2922.424429 4.174904 BFGS: 772 22:52:18 -2922.986586 4.204348 BFGS: 773 22:52:19 -2923.485305 4.215483 BFGS: 774 22:52:21 -2923.942956 4.218894 BFGS: 775 22:52:22 -2924.365174 4.216773 BFGS: 776 22:52:23 -2924.752817 4.217404 BFGS: 777 22:52:24 -2925.102821 4.209225 BFGS: 778 22:52:26 -2925.416723 4.206118 BFGS: 779 22:52:27 -2925.692407 4.202593 BFGS: 780 22:52:28 -2925.928809 4.203446 BFGS: 781 22:52:29 -2926.124238 4.197461 BFGS: 782 22:52:31 -2926.278712 4.275387 BFGS: 783 22:52:32 -2926.392213 4.383408 BFGS: 784 22:52:33 -2926.466250 4.496872 BFGS: 785 22:52:34 -2926.505452 4.610383 BFGS: 786 22:52:36 -2926.518835 4.661421 BFGS: 787 22:52:37 -2926.543719 4.792326 BFGS: 788 22:52:38 -2926.565814 4.864119 BFGS: 789 22:52:40 -2926.657758 5.071225 BFGS: 790 22:52:41 -2926.835961 5.316110 BFGS: 791 22:52:42 -2927.273130 5.652853 BFGS: 792 22:52:43 -2928.188733 5.952174 BFGS: 793 22:52:44 -2929.186594 5.961825 BFGS: 794 22:52:46 -2930.268627 5.822639 BFGS: 795 22:52:47 -2931.576008 5.576945 BFGS: 796 22:52:48 -2933.188404 5.310575 BFGS: 797 22:52:49 -2935.255521 5.149191 BFGS: 798 22:52:50 -2938.116464 4.691763 BFGS: 799 22:52:51 -2942.036165 3.446450 BFGS: 800 22:52:53 -2944.424880 1.844225 BFGS: 801 22:52:54 -2944.995816 1.540167 BFGS: 802 22:52:55 -2945.355767 1.363152 BFGS: 803 22:52:56 -2945.623264 1.169587 BFGS: 804 22:52:57 -2945.830878 0.965053 BFGS: 805 22:52:58 -2945.989259 0.753588 BFGS: 806 22:52:59 -2946.106086 0.538748 BFGS: 807 22:53:01 -2946.182774 0.318275 BFGS: 808 22:53:02 -2946.221136 0.097683 BFGS: 809 22:53:03 -2946.227334 0.120834 BFGS: 810 22:53:04 -2946.228474 0.124701 BFGS: 811 22:53:05 -2946.231216 0.147577 BFGS: 812 22:53:07 -2946.233142 0.129967 BFGS: 813 22:53:08 -2946.236161 0.136874 BFGS: 814 22:53:09 -2946.241787 0.134822 BFGS: 815 22:53:10 -2946.300646 0.231303 BFGS: 816 22:53:12 -2946.511131 0.281562 BFGS: 817 22:53:13 -2946.898124 0.427119 BFGS: 818 22:53:14 -2947.517284 0.596420 BFGS: 819 22:53:15 -2948.408871 0.813929 BFGS: 820 22:53:17 -2949.599074 1.063295 BFGS: 821 22:53:18 -2951.097160 1.335241 BFGS: 822 22:53:19 -2952.916315 1.651336 BFGS: 823 22:53:20 -2955.004833 1.978224 BFGS: 824 22:53:22 -2957.363431 2.328905 BFGS: 825 22:53:23 -2959.952300 2.681000 BFGS: 826 22:53:24 -2962.764559 3.044243 BFGS: 827 22:53:25 -2965.764349 3.412158 BFGS: 828 22:53:27 -2968.967616 3.789130 BFGS: 829 22:53:28 -2972.285288 4.146037 BFGS: 830 22:53:29 -2975.790717 4.532888 BFGS: 831 22:53:30 -2979.371557 4.894431 BFGS: 832 22:53:31 -2983.112928 5.271288 BFGS: 833 22:53:33 -2986.870035 5.628519 BFGS: 834 22:53:34 -2990.698303 5.983966 BFGS: 835 22:53:35 -2994.587023 6.329815 BFGS: 836 22:53:36 -2998.519587 6.671735 BFGS: 837 22:53:38 -3002.497090 7.003092 BFGS: 838 22:53:39 -3006.500282 7.328088 BFGS: 839 22:53:40 -3010.539195 7.642824 BFGS: 840 22:53:41 -3014.603954 7.950139 BFGS: 841 22:53:43 -3018.693766 8.246787 BFGS: 842 22:53:44 -3022.820398 8.542553 BFGS: 843 22:53:45 -3026.946625 8.831811 BFGS: 844 22:53:46 -3031.102396 9.112192 BFGS: 845 22:53:48 -3035.255474 9.381091 BFGS: 846 22:53:49 -3039.434359 9.650608 BFGS: 847 22:53:50 -3043.625388 9.913646 BFGS: 848 22:53:51 -3047.830759 10.166827 BFGS: 849 22:53:53 -3052.033438 10.420110 BFGS: 850 22:53:54 -3056.334138 10.676850 BFGS: 851 22:53:55 -3060.527551 10.903269 BFGS: 852 22:53:56 -3064.796312 11.137715 BFGS: 853 22:53:57 -3068.999734 11.352400 BFGS: 854 22:53:59 -3073.296016 11.578908 BFGS: 855 22:54:00 -3077.493929 11.779518 BFGS: 856 22:54:01 -3081.841167 12.003438 BFGS: 857 22:54:02 -3086.023423 12.188286 BFGS: 858 22:54:04 -3090.487790 12.423099 BFGS: 859 22:54:05 -3094.959270 12.648058 BFGS: 860 22:54:06 -3099.442682 12.875397 BFGS: 861 22:54:07 -3104.769909 13.243261 BFGS: 862 22:54:08 -3115.246984 14.673348 BFGS: 863 22:54:10 -3119.445207 14.809292 BFGS: 864 22:54:11 -3123.595794 14.944825 BFGS: 865 22:54:12 -3127.756291 15.077940 BFGS: 866 22:54:13 -3131.897739 15.204357 BFGS: 867 22:54:14 -3136.046941 15.328419 BFGS: 868 22:54:15 -3140.197434 15.449107 BFGS: 869 22:54:17 -3144.354754 15.562916 BFGS: 870 22:54:18 -3148.557073 15.684705 BFGS: 871 22:54:19 -3152.724784 15.797370 BFGS: 872 22:54:20 -3156.909578 15.906304 BFGS: 873 22:54:22 -3161.116703 16.017843 BFGS: 874 22:54:23 -3165.344723 16.133612 BFGS: 875 22:54:24 -3169.541655 16.241112 BFGS: 876 22:54:25 -3173.753274 16.349378 BFGS: 877 22:54:27 -3177.960858 16.449762 BFGS: 878 22:54:28 -3182.182975 16.550077 BFGS: 879 22:54:29 -3186.407047 16.647703 BFGS: 880 22:54:30 -3190.637069 16.743629 BFGS: 881 22:54:32 -3194.870890 16.837495 BFGS: 882 22:54:33 -3199.109752 16.934014 BFGS: 883 22:54:34 -3203.362240 17.031897 BFGS: 884 22:54:35 -3207.632152 17.126575 BFGS: 885 22:54:37 -3211.874997 17.214886 BFGS: 886 22:54:38 -3216.177024 17.306222 BFGS: 887 22:54:40 -3220.423036 17.389029 BFGS: 888 22:54:42 -3224.719264 17.474838 BFGS: 889 22:54:44 -3228.968394 17.550205 BFGS: 890 22:54:45 -3233.244298 17.632044 BFGS: 891 22:54:47 -3237.509072 17.705353 BFGS: 892 22:54:48 -3241.777808 17.778202 BFGS: 893 22:54:50 -3246.035327 17.847261 BFGS: 894 22:54:50 -3250.295242 17.918637 BFGS: 895 22:54:50 -3254.574614 17.991204 BFGS: 896 22:54:52 -3258.817407 18.055486 BFGS: 897 22:54:53 -3263.086097 18.119577 BFGS: 898 22:54:58 -3267.313906 18.174861 BFGS: 899 22:55:00 -3271.563174 18.232934 BFGS: 900 22:55:02 -3275.779257 18.283733 BFGS: 901 22:55:04 -3280.010602 18.339023 BFGS: 902 22:55:05 -3284.207913 18.387876 BFGS: 903 22:55:07 -3288.414791 18.439355 BFGS: 904 22:55:08 -3292.594337 18.480490 BFGS: 905 22:55:10 -3296.780966 18.525668 BFGS: 906 22:55:11 -3300.958975 18.564154 BFGS: 907 22:55:12 -3305.106755 18.596398 BFGS: 908 22:55:14 -3309.258453 18.628978 BFGS: 909 22:55:15 -3313.371416 18.654231 BFGS: 910 22:55:16 -3317.494891 18.681092 BFGS: 911 22:55:18 -3321.565612 18.698441 BFGS: 912 22:55:19 -3325.662464 18.720320 BFGS: 913 22:55:20 -3329.674688 18.727425 BFGS: 914 22:55:22 -3333.766546 18.748589 BFGS: 915 22:55:23 -3337.558767 18.727847 BFGS: 916 22:55:24 -3341.229027 18.676203 BFGS: 917 22:55:25 -3344.425115 18.554238 BFGS: 918 22:55:27 -3349.419567 18.725923 BFGS: 919 22:55:28 -3353.693548 18.772677 BFGS: 920 22:55:30 -3357.807349 18.793111 BFGS: 921 22:55:31 -3361.839933 18.805300 BFGS: 922 22:55:32 -3365.808543 18.808283 BFGS: 923 22:55:33 -3369.734158 18.797048 BFGS: 924 22:55:35 -3373.627011 18.780195 BFGS: 925 22:55:36 -3377.489125 18.758128 BFGS: 926 22:55:37 -3381.321783 18.731186 BFGS: 927 22:55:38 -3385.126123 18.704229 BFGS: 928 22:55:40 -3388.903272 18.671704 BFGS: 929 22:55:43 -3392.652709 18.631055 BFGS: 930 22:55:45 -3396.375814 18.586281 BFGS: 931 22:55:47 -3400.071913 18.537227 BFGS: 932 22:55:48 -3403.739872 18.483846 BFGS: 933 22:55:50 -3407.379508 18.428420 BFGS: 934 22:55:51 -3410.984643 18.370017 BFGS: 935 22:55:54 -3414.553889 18.302491 BFGS: 936 22:55:56 -3418.100017 18.231120 BFGS: 937 22:56:00 -3421.619765 18.161999 BFGS: 938 22:56:03 -3425.104910 18.081413 BFGS: 939 22:56:05 -3428.561535 17.996537 BFGS: 940 22:56:07 -3431.987131 17.907220 BFGS: 941 22:56:09 -3435.380837 17.813369 BFGS: 942 22:56:10 -3438.741834 17.714938 BFGS: 943 22:56:11 -3442.069597 17.611892 BFGS: 944 22:56:13 -3445.363630 17.504210 BFGS: 945 22:56:14 -3448.623523 17.391880 BFGS: 946 22:56:15 -3451.849226 17.277791 BFGS: 947 22:56:17 -3455.042193 17.155868 BFGS: 948 22:56:18 -3458.198095 17.033209 BFGS: 949 22:56:19 -3461.316633 16.901890 BFGS: 950 22:56:20 -3464.401232 16.766159 BFGS: 951 22:56:22 -3467.449963 16.625922 BFGS: 952 22:56:24 -3470.463469 16.484818 BFGS: 953 22:56:29 -3473.436926 16.335806 BFGS: 954 22:56:37 -3476.378321 16.185601 BFGS: 955 22:56:39 -3479.277106 16.030814 BFGS: 956 22:56:40 -3482.136706 15.867541 BFGS: 957 22:56:45 -3484.964661 15.700045 BFGS: 958 22:56:47 -3487.756119 15.528184 BFGS: 959 22:56:49 -3490.510568 15.359309 BFGS: 960 22:56:51 -3493.223141 15.177874 BFGS: 961 22:56:52 -3495.900149 14.992466 BFGS: 962 22:56:53 -3498.539274 14.802835 BFGS: 963 22:56:55 -3501.139903 14.608916 BFGS: 964 22:56:56 -3503.701572 14.412153 BFGS: 965 22:56:58 -3506.222762 14.213406 BFGS: 966 22:56:59 -3508.702669 14.006216 BFGS: 967 22:57:01 -3511.144864 13.794871 BFGS: 968 22:57:02 -3513.546590 13.583072 BFGS: 969 22:57:04 -3515.904817 13.363531 BFGS: 970 22:57:06 -3518.225860 13.139319 BFGS: 971 22:57:09 -3520.502618 12.911153 BFGS: 972 22:57:12 -3522.738443 12.678509 BFGS: 973 22:57:14 -3524.930781 12.445484 BFGS: 974 22:57:16 -3527.076497 12.204099 BFGS: 975 22:57:19 -3529.182645 11.964932 BFGS: 976 22:57:22 -3531.242601 11.715446 BFGS: 977 22:57:25 -3533.260287 11.461310 BFGS: 978 22:57:26 -3535.230437 11.208070 BFGS: 979 22:57:27 -3537.161046 10.949299 BFGS: 980 22:57:29 -3539.042671 10.686417 BFGS: 981 22:57:30 -3540.868371 10.415654 BFGS: 982 22:57:31 -3542.653465 10.140143 BFGS: 983 22:57:32 -3544.387596 9.860657 BFGS: 984 22:57:34 -3546.074175 9.580292 BFGS: 985 22:57:35 -3547.712763 9.291709 BFGS: 986 22:57:36 -3549.297949 8.999018 BFGS: 987 22:57:37 -3550.833349 8.710351 BFGS: 988 22:57:39 -3552.312405 8.412175 BFGS: 989 22:57:40 -3553.744860 8.106314 BFGS: 990 22:57:41 -3555.121189 7.795859 BFGS: 991 22:57:42 -3556.444587 7.480914 BFGS: 992 22:57:43 -3557.713164 7.169263 BFGS: 993 22:57:45 -3558.923679 6.845015 BFGS: 994 22:57:46 -3560.082950 6.520511 BFGS: 995 22:57:47 -3561.182971 6.187440 BFGS: 996 22:57:48 -3562.226011 5.849773 BFGS: 997 22:57:50 -3563.209471 5.510174 BFGS: 998 22:57:51 -3564.132389 5.168068 BFGS: 999 22:57:52 -3564.998674 4.821154 BFGS: 1000 22:57:53 -3565.801138 4.464643 BFGS: 1001 22:57:55 -3566.542111 4.109774 BFGS: 1002 22:57:56 -3567.219656 3.746187 BFGS: 1003 22:57:57 -3567.833509 3.374964 BFGS: 1004 22:57:59 -3568.383849 3.003339 BFGS: 1005 22:58:01 -3568.867911 2.625683 BFGS: 1006 22:58:02 -3569.286535 2.240098 BFGS: 1007 22:58:04 -3569.640498 1.856222 BFGS: 1008 22:58:05 -3569.925190 1.462000 BFGS: 1009 22:58:07 -3570.144089 1.061046 BFGS: 1010 22:58:08 -3570.291539 0.655858 BFGS: 1011 22:58:10 -3570.369527 0.238482 BFGS: 1012 22:58:11 -3570.381170 0.079672 BFGS: 1013 22:58:12 -3570.381416 0.064236 BFGS: 1014 22:58:14 -3570.381872 0.025142 BFGS: 1015 22:58:15 -3570.381918 0.018886 BFGS: 1016 22:58:17 -3570.382012 0.006897 BFGS: 1017 22:58:18 -3570.382017 0.002407 BFGS: 1018 22:58:19 -3570.382018 0.001969 BFGS: 1019 22:58:20 -3570.382018 0.001660 BFGS: 1020 22:58:22 -3570.382019 0.001178 BFGS: 1021 22:58:23 -3570.382019 0.000486 BFGS: 1022 22:58:24 -3570.382019 0.000287 BFGS: 1023 22:58:25 -3570.382019 0.000138 BFGS: 1024 22:58:27 -3570.382019 0.000047 BFGS: 1025 22:58:28 -3570.382019 0.000005 BFGS: 1026 22:58:29 -3570.382019 0.000002 BFGS: 1027 22:58:30 -3570.382019 0.000000 BFGS: 1028 22:58:32 -3570.382019 0.000000 BFGS: 1029 22:58:33 -3570.382019 0.000000 BFGS: 1030 22:58:34 -3570.382019 0.000000 BFGS: 1031 22:58:35 -3570.382019 0.000000 Minimization converged after 1031 steps. Maximum force component: 5.40960968200256e-09 eV/Angstrom Maximum stress component: 9.636553551566618e-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 = [[9.96698174e-01 4.97524948e-32 2.50000000e-01] [5.03301826e-01 0.00000000e+00 7.50000000e-01] [3.30182644e-03 5.00000000e-01 2.50000000e-01] [4.96698174e-01 5.00000000e-01 7.50000000e-01] [2.50000000e-01 9.96698174e-01 3.80224175e-32] [7.50000000e-01 5.03301826e-01 0.00000000e+00] [2.50000000e-01 3.30182644e-03 5.00000000e-01] [7.50000000e-01 4.96698174e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 9.96698174e-01] [0.00000000e+00 7.50000000e-01 5.03301826e-01] [5.00000000e-01 2.50000000e-01 3.30182644e-03] [5.00000000e-01 7.50000000e-01 4.96698174e-01] [3.30182644e-03 0.00000000e+00 7.50000000e-01] [4.96698174e-01 0.00000000e+00 2.50000000e-01] [9.96698174e-01 5.00000000e-01 7.50000000e-01] [5.03301826e-01 5.00000000e-01 2.50000000e-01] [7.50000000e-01 3.30182644e-03 0.00000000e+00] [2.50000000e-01 4.96698174e-01 0.00000000e+00] [7.50000000e-01 9.96698174e-01 5.00000000e-01] [2.50000000e-01 5.03301826e-01 5.00000000e-01] [0.00000000e+00 7.50000000e-01 3.30182644e-03] [7.34772597e-17 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 1.21398814e-33 2.50000000e-01] [6.55480376e-01 3.94083888e-33 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 1.89563121e-34] [7.50000000e-01 6.55480376e-01 0.00000000e+00] [2.50000000e-01 1.55480376e-01 5.00000000e-01] [7.50000000e-01 3.44519624e-01 5.00000000e-01] [7.34772597e-17 2.50000000e-01 8.44519624e-01] [7.34772597e-17 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] [2.12636495e-33 7.50000000e-01 1.55480376e-01] [5.51452697e-35 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 1.28841714e-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 1.28841714e-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] [1.28841714e-02 5.92921742e-01 1.24036290e-01] [9.87115829e-01 9.29217423e-02 3.75963710e-01] [3.75963710e-01 1.28841714e-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 1.28841714e-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] [1.28841714e-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 1.28841714e-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 1.28841714e-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] [1.28841714e-02 9.07078258e-01 6.24036290e-01] [6.24036290e-01 9.87115829e-01 5.92921742e-01] [8.75963710e-01 1.28841714e-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 1.28841714e-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] [1.28841714e-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([[8.370566380983215, 2.6518559058980524e-36, 0.0], [-1.9350045658863596e-36, 8.370566380983211, 0.0], [0.0, 0.0, 8.370566380983215]]) forces = [[ 2.68402907e-09 -1.93694235e-28 -1.23259968e-28] [-2.68402907e-09 3.52171337e-29 1.67281385e-28] [-2.68402907e-09 -1.76085669e-28 -1.05651401e-28] [ 2.68402907e-09 -1.76085669e-28 -1.58477102e-28] [ 1.76085669e-28 2.68402907e-09 -4.22605605e-28] [ 1.40868535e-28 -2.68402907e-09 -1.40868535e-28] [-1.84889952e-28 -2.68402907e-09 5.28257006e-29] [ 1.40868535e-28 2.68402907e-09 7.04342674e-29] [-1.40868535e-28 1.76085669e-28 2.68402907e-09] [-1.40868535e-28 1.40868535e-28 -2.68402907e-09] [ 5.72278423e-29 -1.84889952e-28 -2.68402907e-09] [ 7.04342674e-29 1.40868535e-28 2.68402907e-09] [-2.68402907e-09 -5.28257006e-29 5.28257006e-29] [ 2.68402907e-09 2.11302802e-28 -1.40868535e-28] [ 2.68402907e-09 -9.68471177e-29 2.64128503e-29] [-2.68402907e-09 -1.05651401e-28 1.93694235e-28] [ 7.04342674e-29 -2.68402907e-09 2.11302802e-28] [ 1.74434865e-28 2.68402907e-09 1.07852472e-28] [ 2.20107086e-28 2.68402907e-09 -1.40868535e-28] [-3.52171337e-29 -2.68402907e-09 1.05651401e-28] [ 2.20107086e-28 7.92385509e-29 -2.68402907e-09] [ 9.68471177e-29 1.76085669e-28 2.68402907e-09] [-1.40868535e-28 2.11302802e-28 2.68402907e-09] [ 1.05651401e-28 -3.52171337e-29 -2.68402907e-09] [ 2.00326843e-10 -1.76085669e-29 2.11302802e-28] [-2.00326843e-10 8.80428343e-30 2.46519936e-28] [-2.00326843e-10 -4.40214172e-29 -2.46519936e-28] [ 2.00326843e-10 -3.52171337e-29 2.93017558e-29] [-3.52171337e-29 2.00326843e-10 -3.52171337e-29] [-2.46519936e-28 -2.00326843e-10 -1.05651401e-28] [ 7.04342674e-29 -2.00326843e-10 -5.28257006e-29] [ 9.90481886e-29 2.00326843e-10 -1.76085669e-29] [-4.40214172e-29 -5.11748974e-29 2.00326843e-10] [-9.68471177e-29 -2.28911369e-28 -2.00326843e-10] [-4.40214172e-29 5.28257006e-29 -2.00326843e-10] [-8.80428343e-29 1.05651401e-28 2.00326843e-10] [-2.00326843e-10 4.40214172e-29 -2.20107086e-29] [ 2.00326843e-10 -2.64128503e-29 -1.05651401e-28] [ 2.00326843e-10 3.52171337e-29 7.04342674e-29] [-2.00326843e-10 -3.52171337e-29 -3.52171337e-29] [ 1.05651401e-28 -2.00326843e-10 3.52171337e-29] [ 1.76085669e-28 2.00326843e-10 -1.76085669e-29] [ 1.23259968e-28 2.00326843e-10 5.28257006e-29] [-3.52171337e-28 -2.00326843e-10 3.64552361e-29] [ 3.52171337e-29 1.05651401e-28 -2.00326843e-10] [-1.76085669e-29 1.93694235e-28 2.00326843e-10] [ 4.40214172e-29 1.23259968e-28 2.00326843e-10] [ 2.86139211e-29 -3.52171337e-28 -2.00326843e-10] [-4.18565186e-12 -1.25482630e-09 -8.87340337e-10] [ 4.18565186e-12 1.25482630e-09 -8.87340337e-10] [ 4.18565186e-12 -1.25482630e-09 8.87340337e-10] [-4.18565186e-12 1.25482630e-09 8.87340337e-10] [-8.87340337e-10 -4.18565186e-12 -1.25482630e-09] [-8.87340337e-10 4.18565186e-12 1.25482630e-09] [ 8.87340337e-10 4.18565186e-12 -1.25482630e-09] [ 8.87340337e-10 -4.18565186e-12 1.25482630e-09] [-1.25482630e-09 -8.87340337e-10 -4.18565186e-12] [ 1.25482630e-09 -8.87340337e-10 4.18565186e-12] [-1.25482630e-09 8.87340337e-10 4.18565186e-12] [ 1.25482630e-09 8.87340337e-10 -4.18565186e-12] [-4.18565186e-12 -1.25482630e-09 -8.87340337e-10] [ 4.18565186e-12 1.25482630e-09 -8.87340337e-10] [ 4.18565186e-12 -1.25482630e-09 8.87340337e-10] [-4.18565186e-12 1.25482630e-09 8.87340337e-10] [-8.87340337e-10 -4.18565186e-12 -1.25482630e-09] [-8.87340337e-10 4.18565186e-12 1.25482630e-09] [ 8.87340337e-10 4.18565186e-12 -1.25482630e-09] [ 8.87340337e-10 -4.18565186e-12 1.25482630e-09] [-1.25482630e-09 -8.87340337e-10 -4.18565186e-12] [ 1.25482630e-09 -8.87340337e-10 4.18565186e-12] [-1.25482630e-09 8.87340337e-10 4.18565186e-12] [ 1.25482630e-09 8.87340337e-10 -4.18565186e-12] [ 4.18565186e-12 1.25482630e-09 8.87340337e-10] [-4.18565186e-12 -1.25482630e-09 8.87340337e-10] [-4.18565186e-12 1.25482630e-09 -8.87340337e-10] [ 4.18565186e-12 -1.25482630e-09 -8.87340337e-10] [ 8.87340337e-10 4.18565186e-12 1.25482630e-09] [ 8.87340337e-10 -4.18565186e-12 -1.25482630e-09] [-8.87340337e-10 -4.18565186e-12 1.25482630e-09] [-8.87340337e-10 4.18565186e-12 -1.25482630e-09] [ 1.25482630e-09 8.87340337e-10 4.18565186e-12] [-1.25482630e-09 8.87340337e-10 -4.18565186e-12] [ 1.25482630e-09 -8.87340337e-10 -4.18565186e-12] [-1.25482630e-09 -8.87340337e-10 4.18565186e-12] [ 4.18565186e-12 1.25482630e-09 8.87340337e-10] [-4.18565186e-12 -1.25482630e-09 8.87340337e-10] [-4.18565186e-12 1.25482630e-09 -8.87340337e-10] [ 4.18565186e-12 -1.25482630e-09 -8.87340337e-10] [ 8.87340337e-10 4.18565186e-12 1.25482630e-09] [ 8.87340337e-10 -4.18565186e-12 -1.25482630e-09] [-8.87340337e-10 -4.18565186e-12 1.25482630e-09] [-8.87340337e-10 4.18565186e-12 -1.25482630e-09] [ 1.25482630e-09 8.87340337e-10 4.18565186e-12] [-1.25482630e-09 8.87340337e-10 -4.18565186e-12] [ 1.25482630e-09 -8.87340337e-10 -4.18565186e-12] [-1.25482630e-09 -8.87340337e-10 4.18565186e-12] [ 1.44464061e-09 -4.01615546e-09 -5.40960968e-09] [-1.44464061e-09 4.01615546e-09 -5.40960968e-09] [-1.44464061e-09 -4.01615546e-09 5.40960968e-09] [ 1.44464061e-09 4.01615546e-09 5.40960968e-09] [-5.40960968e-09 1.44464061e-09 -4.01615546e-09] [-5.40960968e-09 -1.44464061e-09 4.01615546e-09] [ 5.40960968e-09 -1.44464061e-09 -4.01615546e-09] [ 5.40960968e-09 1.44464061e-09 4.01615546e-09] [-4.01615546e-09 -5.40960968e-09 1.44464061e-09] [ 4.01615546e-09 -5.40960968e-09 -1.44464061e-09] [-4.01615546e-09 5.40960968e-09 -1.44464061e-09] [ 4.01615546e-09 5.40960968e-09 1.44464061e-09] [ 1.44464061e-09 -4.01615546e-09 -5.40960968e-09] [-1.44464061e-09 4.01615546e-09 -5.40960968e-09] [-1.44464061e-09 -4.01615546e-09 5.40960968e-09] [ 1.44464061e-09 4.01615546e-09 5.40960968e-09] [-5.40960968e-09 1.44464061e-09 -4.01615546e-09] [-5.40960968e-09 -1.44464061e-09 4.01615546e-09] [ 5.40960968e-09 -1.44464061e-09 -4.01615546e-09] [ 5.40960968e-09 1.44464061e-09 4.01615546e-09] [-4.01615546e-09 -5.40960968e-09 1.44464061e-09] [ 4.01615546e-09 -5.40960968e-09 -1.44464061e-09] [-4.01615546e-09 5.40960968e-09 -1.44464061e-09] [ 4.01615546e-09 5.40960968e-09 1.44464061e-09] [-1.44464061e-09 4.01615546e-09 5.40960968e-09] [ 1.44464061e-09 -4.01615546e-09 5.40960968e-09] [ 1.44464061e-09 4.01615546e-09 -5.40960968e-09] [-1.44464061e-09 -4.01615546e-09 -5.40960968e-09] [ 5.40960968e-09 -1.44464061e-09 4.01615546e-09] [ 5.40960968e-09 1.44464061e-09 -4.01615546e-09] [-5.40960968e-09 1.44464061e-09 4.01615546e-09] [-5.40960968e-09 -1.44464061e-09 -4.01615546e-09] [ 4.01615546e-09 5.40960968e-09 -1.44464061e-09] [-4.01615546e-09 5.40960968e-09 1.44464061e-09] [ 4.01615546e-09 -5.40960968e-09 1.44464061e-09] [-4.01615546e-09 -5.40960968e-09 -1.44464061e-09] [-1.44464061e-09 4.01615546e-09 5.40960968e-09] [ 1.44464061e-09 -4.01615546e-09 5.40960968e-09] [ 1.44464061e-09 4.01615546e-09 -5.40960968e-09] [-1.44464061e-09 -4.01615546e-09 -5.40960968e-09] [ 5.40960968e-09 -1.44464061e-09 4.01615546e-09] [ 5.40960968e-09 1.44464061e-09 -4.01615546e-09] [-5.40960968e-09 1.44464061e-09 4.01615546e-09] [-5.40960968e-09 -1.44464061e-09 -4.01615546e-09] [ 4.01615546e-09 5.40960968e-09 -1.44464061e-09] [-4.01615546e-09 5.40960968e-09 1.44464061e-09] [ 4.01615546e-09 -5.40960968e-09 1.44464061e-09] [-4.01615546e-09 -5.40960968e-09 -1.44464061e-09]] stress = [-9.63655355e-11 -9.63655355e-11 -9.63655355e-11 0.00000000e+00 0.00000000e+00 2.20362078e-63] energy per atom = -24.79431957942101 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0