element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 14:59:14 -429.695856 24.737308 BFGS: 1 14:59:15 -466.766849 21.085050 BFGS: 2 14:59:16 -503.534998 19.264315 BFGS: 3 14:59:18 -539.210832 17.413038 BFGS: 4 14:59:20 -576.431692 14.972334 BFGS: 5 14:59:22 -609.030924 14.109404 BFGS: 6 14:59:23 -637.174717 12.037435 BFGS: 7 14:59:25 -659.480941 10.864661 BFGS: 8 14:59:27 -675.366704 8.022254 BFGS: 9 14:59:29 -689.648401 7.571133 BFGS: 10 14:59:30 -699.641456 5.365315 BFGS: 11 14:59:31 -706.255281 3.816491 BFGS: 12 14:59:33 -710.876011 3.285490 BFGS: 13 14:59:35 -713.809017 3.627048 BFGS: 14 14:59:36 -716.182361 4.249677 BFGS: 15 14:59:38 -718.567642 4.816383 BFGS: 16 14:59:40 -722.283194 5.635725 BFGS: 17 14:59:42 -727.609530 6.768519 BFGS: 18 14:59:43 -734.133026 6.650397 BFGS: 19 14:59:45 -739.173176 5.497054 BFGS: 20 14:59:47 -741.315705 5.418369 BFGS: 21 14:59:48 -743.666377 4.925329 BFGS: 22 14:59:50 -745.732593 5.182758 BFGS: 23 14:59:52 -747.747799 4.826754 BFGS: 24 14:59:54 -749.593955 4.664404 BFGS: 25 14:59:55 -751.323339 4.392684 BFGS: 26 14:59:56 -752.937878 4.172070 BFGS: 27 14:59:58 -754.467228 4.174669 BFGS: 28 15:00:00 -755.924661 4.189540 BFGS: 29 15:00:01 -757.329593 4.209835 BFGS: 30 15:00:03 -758.675293 4.235697 BFGS: 31 15:00:05 -759.962346 4.266318 BFGS: 32 15:00:06 -761.207157 4.300893 BFGS: 33 15:00:08 -762.424423 4.339234 BFGS: 34 15:00:09 -763.626404 4.381270 BFGS: 35 15:00:11 -764.820539 4.426670 BFGS: 36 15:00:13 -766.013075 4.476908 BFGS: 37 15:00:15 -767.208732 4.531356 BFGS: 38 15:00:17 -768.404994 4.589930 BFGS: 39 15:00:18 -769.609203 4.647027 BFGS: 40 15:00:20 -770.829659 4.695825 BFGS: 41 15:00:22 -772.076164 4.745407 BFGS: 42 15:00:24 -773.355411 4.794013 BFGS: 43 15:00:25 -774.678305 4.845232 BFGS: 44 15:00:26 -776.058049 4.890832 BFGS: 45 15:00:28 -777.506810 4.939706 BFGS: 46 15:00:30 -779.037746 4.986414 BFGS: 47 15:00:32 -780.656748 5.029683 BFGS: 48 15:00:33 -782.378005 5.075229 BFGS: 49 15:00:35 -784.198284 5.120049 BFGS: 50 15:00:36 -786.122011 5.158758 BFGS: 51 15:00:38 -788.144051 5.197639 BFGS: 52 15:00:40 -790.261145 5.226530 BFGS: 53 15:00:42 -792.461664 5.256903 BFGS: 54 15:00:44 -794.733409 5.271443 BFGS: 55 15:00:45 -797.077606 5.288374 BFGS: 56 15:00:47 -799.488106 5.286420 BFGS: 57 15:00:49 -801.998426 5.312625 BFGS: 58 15:00:51 -804.134635 5.461035 BFGS: 59 15:00:52 -806.928356 5.447780 BFGS: 60 15:00:53 -809.706272 5.446035 BFGS: 61 15:00:55 -812.128816 8.885335 BFGS: 62 15:00:57 -815.468346 8.270304 BFGS: 63 15:00:59 -818.888519 8.237000 BFGS: 64 15:01:01 -822.626960 7.934591 BFGS: 65 15:01:03 -826.618534 7.706228 BFGS: 66 15:01:05 -830.950261 7.400642 BFGS: 67 15:01:07 -835.660556 7.110269 BFGS: 68 15:01:09 -840.851462 6.755222 BFGS: 69 15:01:11 -846.657457 6.411483 BFGS: 70 15:01:12 -853.299193 6.000815 BFGS: 71 15:01:13 -860.912535 5.720033 BFGS: 72 15:01:15 -869.401782 5.881176 BFGS: 73 15:01:17 -878.451194 6.568740 BFGS: 74 15:01:19 -888.179178 7.568176 BFGS: 75 15:01:21 -898.615983 8.446121 BFGS: 76 15:01:22 -909.665519 8.902968 BFGS: 77 15:01:24 -921.056755 8.432408 BFGS: 78 15:01:25 -932.250542 6.878442 BFGS: 79 15:01:27 -941.258749 7.327485 BFGS: 80 15:01:29 -947.388375 7.514591 BFGS: 81 15:01:31 -951.878057 7.552599 BFGS: 82 15:01:32 -956.010934 7.535543 BFGS: 83 15:01:34 -959.995795 7.498865 BFGS: 84 15:01:35 -964.026572 7.521393 BFGS: 85 15:01:37 -968.056511 8.141090 BFGS: 86 15:01:38 -972.048646 8.747160 BFGS: 87 15:01:39 -976.030333 9.351041 BFGS: 88 15:01:41 -980.007604 9.943220 BFGS: 89 15:01:42 -984.024137 10.544082 BFGS: 90 15:01:45 -988.093060 11.131675 BFGS: 91 15:01:47 -992.307706 11.751785 BFGS: 92 15:01:49 -996.665909 12.345869 BFGS: 93 15:01:50 -1001.450346 13.060570 BFGS: 94 15:01:53 -1006.435126 13.463667 BFGS: 95 15:01:55 -1011.274669 13.632355 BFGS: 96 15:01:56 -1017.006383 13.849386 BFGS: 97 15:01:58 -1024.476846 14.378116 BFGS: 98 15:01:59 -1033.700370 14.693195 BFGS: 99 15:02:01 -1043.306414 15.666543 BFGS: 100 15:02:03 -1053.422476 14.606688 BFGS: 101 15:02:04 -1062.837645 21.078277 BFGS: 102 15:02:05 -1075.686656 19.462577 BFGS: 103 15:02:07 -1088.773320 18.823969 BFGS: 104 15:02:08 -1103.443320 18.137091 BFGS: 105 15:02:10 -1119.409036 17.517859 BFGS: 106 15:02:12 -1138.083685 17.231050 BFGS: 107 15:02:13 -1159.948425 16.563625 BFGS: 108 15:02:14 -1181.807739 16.209818 BFGS: 109 15:02:15 -1202.408693 15.377830 BFGS: 110 15:02:17 -1218.868427 14.368784 BFGS: 111 15:02:19 -1231.542155 15.506492 BFGS: 112 15:02:20 -1240.948232 19.222713 BFGS: 113 15:02:22 -1249.694061 20.460581 BFGS: 114 15:02:23 -1258.246176 21.014536 BFGS: 115 15:02:25 -1266.693548 20.600333 BFGS: 116 15:02:27 -1275.412038 19.816509 BFGS: 117 15:02:28 -1284.216401 18.478924 BFGS: 118 15:02:30 -1293.310848 17.131063 BFGS: 119 15:02:32 -1301.898105 15.925671 BFGS: 120 15:02:34 -1310.090799 14.924621 BFGS: 121 15:02:36 -1318.464032 14.918038 BFGS: 122 15:02:37 -1326.926586 16.161224 BFGS: 123 15:02:39 -1335.712509 17.645039 BFGS: 124 15:02:41 -1342.475574 18.791468 BFGS: 125 15:02:43 -1348.663261 19.596822 BFGS: 126 15:02:45 -1353.672143 20.101828 BFGS: 127 15:02:47 -1358.087182 20.400155 BFGS: 128 15:02:49 -1362.168632 20.534862 BFGS: 129 15:02:50 -1366.084775 20.513279 BFGS: 130 15:02:52 -1369.960987 20.320405 BFGS: 131 15:02:54 -1373.889864 19.915832 BFGS: 132 15:02:56 -1377.983656 19.225159 BFGS: 133 15:02:59 -1382.412221 18.077318 BFGS: 134 15:03:01 -1387.451086 16.036935 BFGS: 135 15:03:03 -1393.527081 12.040916 BFGS: 136 15:03:04 -1400.460275 11.002178 BFGS: 137 15:03:06 -1407.285081 10.083549 BFGS: 138 15:03:08 -1413.565707 9.049748 BFGS: 139 15:03:09 -1419.439919 7.642027 BFGS: 140 15:03:11 -1424.986340 6.235903 BFGS: 141 15:03:13 -1429.607613 5.796094 BFGS: 142 15:03:15 -1433.163174 6.367940 BFGS: 143 15:03:16 -1436.349415 6.633220 BFGS: 144 15:03:18 -1439.507425 6.913318 BFGS: 145 15:03:20 -1442.622211 7.093729 BFGS: 146 15:03:22 -1445.595015 7.091169 BFGS: 147 15:03:23 -1448.174414 7.077394 BFGS: 148 15:03:25 -1449.785712 7.088183 BFGS: 149 15:03:27 -1451.209927 7.166206 BFGS: 150 15:03:29 -1452.541060 7.164728 BFGS: 151 15:03:31 -1453.828079 7.178547 BFGS: 152 15:03:33 -1455.029629 7.107365 BFGS: 153 15:03:34 -1456.154826 7.050283 BFGS: 154 15:03:36 -1457.157531 6.929958 BFGS: 155 15:03:38 -1458.050359 6.826626 BFGS: 156 15:03:40 -1458.828351 6.685944 BFGS: 157 15:03:42 -1459.531450 6.555444 BFGS: 158 15:03:44 -1460.170446 6.396733 BFGS: 159 15:03:45 -1460.767416 6.248678 BFGS: 160 15:03:47 -1461.321879 6.087531 BFGS: 161 15:03:49 -1461.847014 5.943822 BFGS: 162 15:03:51 -1462.342425 5.798825 BFGS: 163 15:03:53 -1462.818810 5.673697 BFGS: 164 15:03:55 -1463.276507 5.551693 BFGS: 165 15:03:56 -1463.723677 5.447680 BFGS: 166 15:03:57 -1464.159728 5.347043 BFGS: 167 15:03:59 -1464.590508 5.264474 BFGS: 168 15:04:01 -1465.014646 5.179765 BFGS: 169 15:04:02 -1465.435934 5.109487 BFGS: 170 15:04:04 -1465.852641 5.042845 BFGS: 171 15:04:06 -1466.267627 4.985296 BFGS: 172 15:04:08 -1466.678848 4.929415 BFGS: 173 15:04:09 -1467.088734 4.881969 BFGS: 174 15:04:11 -1467.495438 4.836586 BFGS: 175 15:04:13 -1467.900605 4.797928 BFGS: 176 15:04:15 -1468.302600 4.761267 BFGS: 177 15:04:16 -1468.702624 4.730131 BFGS: 178 15:04:18 -1469.099173 4.700842 BFGS: 179 15:04:19 -1469.493247 4.676254 BFGS: 180 15:04:21 -1469.883010 4.653274 BFGS: 181 15:04:23 -1470.269443 4.633985 BFGS: 182 15:04:24 -1470.651706 4.621422 BFGS: 183 15:04:26 -1471.029227 4.606138 BFGS: 184 15:04:28 -1471.401670 4.593366 BFGS: 185 15:04:29 -1471.769079 4.582885 BFGS: 186 15:04:32 -1472.130374 4.574262 BFGS: 187 15:04:34 -1472.485674 4.568023 BFGS: 188 15:04:36 -1472.833896 4.563376 BFGS: 189 15:04:38 -1473.175207 4.561024 BFGS: 190 15:04:40 -1473.508671 4.560683 BFGS: 191 15:04:42 -1473.834332 4.561698 BFGS: 192 15:04:44 -1474.151550 4.564257 BFGS: 193 15:04:45 -1474.460795 4.568809 BFGS: 194 15:04:47 -1474.761410 4.574464 BFGS: 195 15:04:49 -1475.054282 4.582113 BFGS: 196 15:04:50 -1475.338988 4.590620 BFGS: 197 15:04:52 -1475.616784 4.600955 BFGS: 198 15:04:53 -1475.887451 4.611823 BFGS: 199 15:04:55 -1476.152550 4.624266 BFGS: 200 15:04:56 -1476.411982 4.639527 BFGS: 201 15:04:57 -1476.667330 4.653359 BFGS: 202 15:04:59 -1476.918530 4.666872 BFGS: 203 15:05:00 -1477.167395 4.681436 BFGS: 204 15:05:02 -1477.413606 4.695495 BFGS: 205 15:05:04 -1477.658893 4.710438 BFGS: 206 15:05:05 -1477.902805 4.724785 BFGS: 207 15:05:07 -1478.146903 4.739924 BFGS: 208 15:05:09 -1478.390649 4.754513 BFGS: 209 15:05:10 -1478.635392 4.769866 BFGS: 210 15:05:12 -1478.880594 4.787183 BFGS: 211 15:05:14 -1479.127318 4.802868 BFGS: 212 15:05:16 -1479.375038 4.818329 BFGS: 213 15:05:17 -1479.624678 4.834586 BFGS: 214 15:05:19 -1479.875757 4.850806 BFGS: 215 15:05:21 -1480.129041 4.867863 BFGS: 216 15:05:23 -1480.383884 4.885066 BFGS: 217 15:05:24 -1480.641144 4.903208 BFGS: 218 15:05:26 -1480.900410 4.921576 BFGS: 219 15:05:28 -1481.162227 4.940941 BFGS: 220 15:05:29 -1481.426241 4.960712 BFGS: 221 15:05:31 -1481.692885 4.981460 BFGS: 222 15:05:33 -1481.961477 5.003252 BFGS: 223 15:05:35 -1482.232527 5.025352 BFGS: 224 15:05:36 -1482.506190 5.049377 BFGS: 225 15:05:38 -1482.782223 5.072838 BFGS: 226 15:05:39 -1483.060903 5.097597 BFGS: 227 15:05:41 -1483.342232 5.122969 BFGS: 228 15:05:43 -1483.626127 5.149263 BFGS: 229 15:05:44 -1483.912662 5.176466 BFGS: 230 15:05:46 -1484.201732 5.204556 BFGS: 231 15:05:47 -1484.493384 5.233595 BFGS: 232 15:05:48 -1484.787524 5.263521 BFGS: 233 15:05:50 -1485.084168 5.294394 BFGS: 234 15:05:52 -1485.383228 5.326154 BFGS: 235 15:05:53 -1485.684692 5.358843 BFGS: 236 15:05:55 -1485.988477 5.392411 BFGS: 237 15:05:56 -1486.294077 5.426829 BFGS: 238 15:05:58 -1486.598504 5.461719 BFGS: 239 15:06:01 -1486.901726 5.497077 BFGS: 240 15:06:03 -1487.203721 5.534913 BFGS: 241 15:06:05 -1487.504280 5.571163 BFGS: 242 15:06:07 -1487.803080 5.607376 BFGS: 243 15:06:09 -1488.100564 5.644154 BFGS: 244 15:06:11 -1488.396413 5.681088 BFGS: 245 15:06:12 -1488.690782 5.718385 BFGS: 246 15:06:13 -1488.983475 5.755832 BFGS: 247 15:06:15 -1489.274555 5.793514 BFGS: 248 15:06:17 -1489.563903 5.831299 BFGS: 249 15:06:19 -1489.851541 5.869214 BFGS: 250 15:06:20 -1490.137399 5.907170 BFGS: 251 15:06:22 -1490.421488 5.945161 BFGS: 252 15:06:24 -1490.703774 5.983120 BFGS: 253 15:06:26 -1490.984271 6.021025 BFGS: 254 15:06:28 -1491.262978 6.058821 BFGS: 255 15:06:29 -1491.539928 6.096478 BFGS: 256 15:06:31 -1491.815151 6.133946 BFGS: 257 15:06:33 -1492.088708 6.171193 BFGS: 258 15:06:35 -1492.360672 6.208173 BFGS: 259 15:06:36 -1492.631180 6.247171 BFGS: 260 15:06:38 -1492.899881 6.282940 BFGS: 261 15:06:39 -1493.167283 6.318994 BFGS: 262 15:06:41 -1493.433725 6.354347 BFGS: 263 15:06:42 -1493.699373 6.389435 BFGS: 264 15:06:44 -1493.964562 6.423929 BFGS: 265 15:06:46 -1494.229629 6.457990 BFGS: 266 15:06:48 -1494.494994 6.491458 BFGS: 267 15:06:50 -1494.761294 6.526013 BFGS: 268 15:06:52 -1495.028207 6.558221 BFGS: 269 15:06:55 -1495.296792 6.589972 BFGS: 270 15:06:56 -1495.568088 6.621214 BFGS: 271 15:06:58 -1495.842009 6.651630 BFGS: 272 15:07:00 -1496.120303 6.682366 BFGS: 273 15:07:03 -1496.403180 6.711083 BFGS: 274 15:07:06 -1496.692999 6.738811 BFGS: 275 15:07:08 -1496.991428 6.766065 BFGS: 276 15:07:11 -1497.300622 6.792401 BFGS: 277 15:07:12 -1497.623123 6.818112 BFGS: 278 15:07:14 -1497.961996 6.842947 BFGS: 279 15:07:16 -1498.320876 6.868747 BFGS: 280 15:07:18 -1498.703083 6.891666 BFGS: 281 15:07:20 -1499.087577 6.912660 BFGS: 282 15:07:22 -1499.472644 6.930745 BFGS: 283 15:07:24 -1499.857881 6.946213 BFGS: 284 15:07:26 -1500.242277 6.958836 BFGS: 285 15:07:27 -1500.625013 6.968813 BFGS: 286 15:07:30 -1501.005601 6.975928 BFGS: 287 15:07:33 -1501.383743 6.980329 BFGS: 288 15:07:35 -1501.759425 6.981893 BFGS: 289 15:07:37 -1502.132956 6.984656 BFGS: 290 15:07:40 -1502.504078 6.981637 BFGS: 291 15:07:42 -1502.872890 6.975274 BFGS: 292 15:07:44 -1503.239959 6.966526 BFGS: 293 15:07:46 -1503.605340 6.955373 BFGS: 294 15:07:48 -1503.969353 6.942082 BFGS: 295 15:07:50 -1504.331702 6.926811 BFGS: 296 15:07:53 -1504.692950 6.909735 BFGS: 297 15:07:55 -1505.053176 6.891060 BFGS: 298 15:07:57 -1505.412453 6.870903 BFGS: 299 15:07:59 -1505.770868 6.849453 BFGS: 300 15:08:01 -1506.128480 6.826815 BFGS: 301 15:08:03 -1506.485389 6.806354 BFGS: 302 15:08:05 -1506.841321 6.781475 BFGS: 303 15:08:08 -1507.196858 6.756288 BFGS: 304 15:08:10 -1507.551722 6.729943 BFGS: 305 15:08:13 -1507.906308 6.703140 BFGS: 306 15:08:15 -1508.259335 6.675357 BFGS: 307 15:08:18 -1508.612655 6.647620 BFGS: 308 15:08:20 -1508.965457 6.618655 BFGS: 309 15:08:21 -1509.317359 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-2379.904455 2.303542 BFGS: 1946 16:13:27 -2379.905971 2.337815 BFGS: 1947 16:13:29 -2379.906805 2.393725 BFGS: 1948 16:13:31 -2379.907080 2.400141 BFGS: 1949 16:13:32 -2379.908143 2.424974 BFGS: 1950 16:13:34 -2379.909167 2.436218 BFGS: 1951 16:13:35 -2379.912295 2.453938 BFGS: 1952 16:13:37 -2379.919263 2.470420 BFGS: 1953 16:13:38 -2379.937432 2.486341 BFGS: 1954 16:13:40 -2379.982017 2.459767 BFGS: 1955 16:13:41 -2380.086822 2.344695 BFGS: 1956 16:13:43 -2380.228001 2.152715 BFGS: 1957 16:13:44 -2380.425485 2.262573 BFGS: 1958 16:13:46 -2380.698828 2.309190 BFGS: 1959 16:13:48 -2380.937715 2.117490 BFGS: 1960 16:13:49 -2381.111389 1.732582 BFGS: 1961 16:13:51 -2381.234581 1.213603 BFGS: 1962 16:13:52 -2381.310018 0.577727 BFGS: 1963 16:13:54 -2381.331008 0.183548 BFGS: 1964 16:13:56 -2381.331254 0.185656 BFGS: 1965 16:13:58 -2381.331328 0.187124 BFGS: 1966 16:13:59 -2381.331338 0.186439 BFGS: 1967 16:14:01 -2381.331345 0.185628 BFGS: 1968 16:14:02 -2381.331346 0.185615 BFGS: 1969 16:14:04 -2381.331346 0.185716 BFGS: 1970 16:14:05 -2381.331346 0.185816 BFGS: 1971 16:14:07 -2381.331346 0.185886 BFGS: 1972 16:14:09 -2381.331346 0.185944 BFGS: 1973 16:14:10 -2381.331346 0.185963 BFGS: 1974 16:14:12 -2381.331346 0.186000 BFGS: 1975 16:14:13 -2381.331346 0.186016 BFGS: 1976 16:14:15 -2381.331346 0.186064 BFGS: 1977 16:14:16 -2381.331346 0.186125 BFGS: 1978 16:14:18 -2381.331346 0.186229 BFGS: 1979 16:14:19 -2381.331346 0.186391 BFGS: 1980 16:14:21 -2381.331347 0.186653 BFGS: 1981 16:14:23 -2381.331348 0.187074 BFGS: 1982 16:14:24 -2381.331353 0.187755 BFGS: 1983 16:14:26 -2381.331364 0.188855 BFGS: 1984 16:14:27 -2381.331392 0.190636 BFGS: 1985 16:14:29 -2381.331467 0.193520 BFGS: 1986 16:14:30 -2381.331664 0.198196 BFGS: 1987 16:14:32 -2381.332178 0.205789 BFGS: 1988 16:14:33 -2381.333526 0.272784 BFGS: 1989 16:14:35 -2381.337095 0.454166 BFGS: 1990 16:14:36 -2381.341943 0.594070 BFGS: 1991 16:14:38 -2381.347640 0.695528 BFGS: 1992 16:14:39 -2381.353648 0.775164 BFGS: 1993 16:14:41 -2381.360139 0.843749 BFGS: 1994 16:14:42 -2381.367073 0.901460 BFGS: 1995 16:14:44 -2381.374570 0.942657 BFGS: 1996 16:14:45 -2381.382715 0.979127 BFGS: 1997 16:14:47 -2381.391084 1.010040 BFGS: 1998 16:14:49 -2381.399602 1.037742 BFGS: 1999 16:14:50 -2381.408199 1.063818 BFGS: 2000 16:14:52 -2381.416802 1.089666 BFGS: 2001 16:14:53 -2381.425414 1.115239 BFGS: 2002 16:14:55 -2381.434149 1.140554 BFGS: 2003 16:14:57 -2381.443207 1.162857 BFGS: 2004 16:14:58 -2381.452115 1.187443 BFGS: 2005 16:15:00 -2381.461093 1.211945 BFGS: 2006 16:15:01 -2381.470047 1.235249 BFGS: 2007 16:15:03 -2381.479007 1.258940 BFGS: 2008 16:15:04 -2381.487967 1.282533 BFGS: 2009 16:15:06 -2381.496928 1.306016 BFGS: 2010 16:15:08 -2381.505893 1.329335 BFGS: 2011 16:15:09 -2381.514865 1.352534 BFGS: 2012 16:15:11 -2381.523845 1.375597 BFGS: 2013 16:15:12 -2381.532838 1.398509 BFGS: 2014 16:15:14 -2381.541845 1.421258 BFGS: 2015 16:15:16 -2381.550869 1.443830 BFGS: 2016 16:15:17 -2381.559912 1.466215 BFGS: 2017 16:15:19 -2381.568976 1.488403 BFGS: 2018 16:15:20 -2381.578062 1.510388 BFGS: 2019 16:15:22 -2381.587175 1.533534 BFGS: 2020 16:15:23 -2381.596292 1.551361 BFGS: 2021 16:15:25 -2381.605464 1.572825 BFGS: 2022 16:15:26 -2381.614658 1.593729 BFGS: 2023 16:15:28 -2381.623884 1.614614 BFGS: 2024 16:15:30 -2381.633139 1.635258 BFGS: 2025 16:15:31 -2381.642852 1.655678 BFGS: 2026 16:15:33 -2381.652704 1.668721 BFGS: 2027 16:15:34 -2381.662560 1.683442 BFGS: 2028 16:15:36 -2381.672469 1.703326 BFGS: 2029 16:15:38 -2381.682412 1.722224 BFGS: 2030 16:15:39 -2381.692393 1.740922 BFGS: 2031 16:15:41 -2381.702414 1.759341 BFGS: 2032 16:15:42 -2381.712476 1.777516 BFGS: 2033 16:15:44 -2381.722581 1.795446 BFGS: 2034 16:15:45 -2381.732729 1.813134 BFGS: 2035 16:15:47 -2381.742921 1.830580 BFGS: 2036 16:15:48 -2381.753158 1.847785 BFGS: 2037 16:15:50 -2381.763441 1.864748 BFGS: 2038 16:15:51 -2381.773771 1.881469 BFGS: 2039 16:15:53 -2381.784148 1.897947 BFGS: 2040 16:15:55 -2381.794574 1.914183 BFGS: 2041 16:15:56 -2381.805049 1.930175 BFGS: 2042 16:15:58 -2381.815573 1.945925 BFGS: 2043 16:15:59 -2381.826148 1.961431 BFGS: 2044 16:16:01 -2381.836774 1.976695 BFGS: 2045 16:16:02 -2381.847452 1.991716 BFGS: 2046 16:16:04 -2381.858240 2.006495 BFGS: 2047 16:16:06 -2381.869288 2.018783 BFGS: 2048 16:16:07 -2381.880408 2.033857 BFGS: 2049 16:16:09 -2381.891583 2.047386 BFGS: 2050 16:16:10 -2381.902775 2.054672 BFGS: 2051 16:16:12 -2381.914149 2.077953 BFGS: 2052 16:16:14 -2381.925561 2.104139 BFGS: 2053 16:16:15 -2381.937042 2.132412 BFGS: 2054 16:16:16 -2381.948419 2.169064 BFGS: 2055 16:16:18 -2381.959114 2.240985 BFGS: 2056 16:16:19 -2381.971623 2.225705 BFGS: 2057 16:16:20 -2381.983640 2.224452 BFGS: 2058 16:16:22 -2381.995617 2.226088 BFGS: 2059 16:16:23 -2382.007595 2.227428 BFGS: 2060 16:16:25 -2382.019620 2.234919 BFGS: 2061 16:16:26 -2382.031720 2.243393 BFGS: 2062 16:16:27 -2382.043887 2.252525 BFGS: 2063 16:16:29 -2382.056121 2.261597 BFGS: 2064 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-2383.203918 2.390951 BFGS: 2136 16:18:07 -2383.223642 2.380286 BFGS: 2137 16:18:08 -2383.243209 2.338242 BFGS: 2138 16:18:10 -2383.263137 2.337560 BFGS: 2139 16:18:11 -2383.282576 2.317702 BFGS: 2140 16:18:12 -2383.302297 2.305809 BFGS: 2141 16:18:14 -2383.322550 2.304126 BFGS: 2142 16:18:15 -2383.342009 2.282947 BFGS: 2143 16:18:16 -2383.361890 2.270189 BFGS: 2144 16:18:18 -2383.382410 2.266875 BFGS: 2145 16:18:19 -2383.402877 2.256574 BFGS: 2146 16:18:20 -2383.423528 2.251975 BFGS: 2147 16:18:22 -2383.444170 2.244237 BFGS: 2148 16:18:23 -2383.465151 2.238337 BFGS: 2149 16:18:25 -2383.485893 2.218620 BFGS: 2150 16:18:26 -2383.506777 2.202464 BFGS: 2151 16:18:27 -2383.528564 2.202919 BFGS: 2152 16:18:29 -2383.550508 2.207217 BFGS: 2153 16:18:30 -2383.571828 2.192117 BFGS: 2154 16:18:31 -2383.592614 2.164827 BFGS: 2155 16:18:33 -2383.614731 2.162693 BFGS: 2156 16:18:34 -2383.637629 2.175013 BFGS: 2157 16:18:35 -2383.659526 2.166084 BFGS: 2158 16:18:37 -2383.681556 2.158137 BFGS: 2159 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BFGS: 3593 16:44:38 -2926.172071 8.731978 BFGS: 3594 16:44:39 -2927.018651 8.764296 BFGS: 3595 16:44:41 -2927.841942 8.808846 BFGS: 3596 16:44:42 -2928.623667 8.840307 BFGS: 3597 16:44:43 -2929.358169 8.876316 BFGS: 3598 16:44:44 -2930.064594 8.903169 BFGS: 3599 16:44:45 -2930.722883 8.936101 BFGS: 3600 16:44:46 -2931.350289 8.958077 BFGS: 3601 16:44:47 -2931.934957 8.991501 BFGS: 3602 16:44:48 -2932.497575 9.011558 BFGS: 3603 16:44:49 -2933.022613 9.043827 BFGS: 3604 16:44:50 -2933.544329 9.056780 BFGS: 3605 16:44:51 -2934.014692 9.097702 BFGS: 3606 16:44:52 -2934.463664 9.109585 BFGS: 3607 16:44:53 -2934.881558 9.151733 BFGS: 3608 16:44:54 -2935.281249 9.164556 BFGS: 3609 16:44:55 -2935.653652 9.206991 BFGS: 3610 16:44:56 -2936.010372 9.221824 BFGS: 3611 16:44:58 -2936.343976 9.393125 BFGS: 3612 16:44:59 -2936.662628 9.582969 BFGS: 3613 16:45:00 -2936.960194 9.754997 BFGS: 3614 16:45:01 -2937.245340 9.930827 BFGS: 3615 16:45:02 -2937.512139 10.089021 BFGS: 3616 16:45:03 -2937.766077 10.242247 BFGS: 3617 16:45:04 -2938.006240 10.386213 BFGS: 3618 16:45:05 -2938.236509 10.534217 BFGS: 3619 16:45:06 -2938.454983 10.659501 BFGS: 3620 16:45:07 -2938.661918 10.789226 BFGS: 3621 16:45:08 -2938.857163 10.893838 BFGS: 3622 16:45:09 -2939.043907 11.003389 BFGS: 3623 16:45:10 -2939.220652 11.088939 BFGS: 3624 16:45:11 -2939.388822 11.175666 BFGS: 3625 16:45:13 -2939.548990 11.242271 BFGS: 3626 16:45:14 -2939.702106 11.314177 BFGS: 3627 16:45:15 -2939.848537 11.356685 BFGS: 3628 16:45:16 -2939.989807 11.403661 BFGS: 3629 16:45:17 -2940.123836 11.423866 BFGS: 3630 16:45:18 -2940.253621 11.446771 BFGS: 3631 16:45:19 -2940.375881 11.427750 BFGS: 3632 16:45:20 -2940.495718 11.425701 BFGS: 3633 16:45:21 -2940.609362 11.398204 BFGS: 3634 16:45:22 -2940.720306 11.363811 BFGS: 3635 16:45:23 -2940.827798 11.305342 BFGS: 3636 16:45:25 -2940.931032 11.241454 BFGS: 3637 16:45:26 -2941.030239 11.149882 BFGS: 3638 16:45:27 -2941.126741 11.049714 BFGS: 3639 16:45:28 -2941.220342 10.920114 BFGS: 3640 16:45:29 -2941.310801 10.787307 BFGS: 3641 16:45:30 -2941.398310 10.603729 BFGS: 3642 16:45:31 -2941.484168 10.597723 BFGS: 3643 16:45:32 -2941.568288 10.708360 BFGS: 3644 16:45:33 -2941.653749 10.753518 BFGS: 3645 16:45:34 -2941.738686 10.916105 BFGS: 3646 16:45:35 -2941.821211 10.918768 BFGS: 3647 16:45:36 -2941.877858 11.115243 BFGS: 3648 16:45:37 -2941.939162 11.033112 BFGS: 3649 16:45:38 -2941.979916 11.045685 BFGS: 3650 16:45:39 -2942.010461 11.002661 BFGS: 3651 16:45:40 -2942.033868 10.919197 BFGS: 3652 16:45:42 -2942.051206 10.888814 BFGS: 3653 16:45:43 -2942.063539 10.699851 BFGS: 3654 16:45:44 -2942.071659 10.749893 BFGS: 3655 16:45:45 -2942.086756 10.471864 BFGS: 3656 16:45:46 -2942.107337 10.446911 BFGS: 3657 16:45:47 -2942.128455 10.142418 BFGS: 3658 16:45:48 -2942.139975 10.135204 BFGS: 3659 16:45:49 -2942.148984 10.084078 BFGS: 3660 16:45:50 -2942.163027 10.095880 BFGS: 3661 16:45:51 -2942.192650 9.974739 BFGS: 3662 16:45:52 -2942.247520 9.944810 BFGS: 3663 16:45:53 -2942.296180 9.712605 BFGS: 3664 16:45:54 -2942.341946 9.556685 BFGS: 3665 16:45:56 -2942.383625 9.348495 BFGS: 3666 16:45:57 -2942.419284 9.147459 BFGS: 3667 16:45:58 -2942.448526 8.933691 BFGS: 3668 16:45:59 -2942.469715 8.706253 BFGS: 3669 16:46:00 -2942.481897 8.463438 BFGS: 3670 16:46:01 -2942.485594 8.390014 BFGS: 3671 16:46:02 -2942.490099 8.329801 BFGS: 3672 16:46:03 -2942.491877 8.300018 BFGS: 3673 16:46:04 -2942.493227 8.307862 BFGS: 3674 16:46:05 -2942.494037 8.286326 BFGS: 3675 16:46:06 -2942.494594 8.276852 BFGS: 3676 16:46:07 -2942.494899 8.252895 BFGS: 3677 16:46:08 -2942.495085 8.233467 BFGS: 3678 16:46:09 -2942.495199 8.212277 BFGS: 3679 16:46:11 -2942.495288 8.192758 BFGS: 3680 16:46:12 -2942.495350 8.177240 BFGS: 3681 16:46:13 -2942.495392 8.167191 BFGS: 3682 16:46:14 -2942.495416 8.163640 BFGS: 3683 16:46:15 -2942.495429 8.162697 BFGS: 3684 16:46:16 -2942.495436 8.163537 BFGS: 3685 16:46:17 -2942.495440 8.163820 BFGS: 3686 16:46:18 -2942.495441 8.164424 BFGS: 3687 16:46:19 -2942.495443 8.164061 BFGS: 3688 16:46:20 -2942.495444 8.164075 BFGS: 3689 16:46:21 -2942.495444 8.163186 BFGS: 3690 16:46:22 -2942.495445 8.163096 BFGS: 3691 16:46:23 -2942.495445 8.162604 BFGS: 3692 16:46:24 -2942.495445 8.162616 BFGS: 3693 16:46:26 -2942.495445 8.162471 BFGS: 3694 16:46:27 -2942.495445 8.162491 BFGS: 3695 16:46:28 -2942.495445 8.162475 BFGS: 3696 16:46:29 -2942.495445 8.162463 BFGS: 3697 16:46:30 -2942.495445 8.162377 BFGS: 3698 16:46:31 -2942.495446 8.162212 BFGS: 3699 16:46:32 -2942.495448 8.161876 BFGS: 3700 16:46:33 -2942.495452 8.161276 BFGS: 3701 16:46:34 -2942.495464 8.160220 BFGS: 3702 16:46:35 -2942.495495 8.158424 BFGS: 3703 16:46:36 -2942.495575 8.155419 BFGS: 3704 16:46:37 -2942.495783 8.150489 BFGS: 3705 16:46:38 -2942.496328 8.142560 BFGS: 3706 16:46:39 -2942.497753 8.130166 BFGS: 3707 16:46:40 -2942.501480 8.111663 BFGS: 3708 16:46:41 -2942.511241 8.086366 BFGS: 3709 16:46:42 -2942.536966 8.062006 BFGS: 3710 16:46:43 -2942.604675 8.012146 BFGS: 3711 16:46:44 -2942.779132 8.023785 BFGS: 3712 16:46:45 -2943.020514 8.155987 BFGS: 3713 16:46:46 -2943.234413 8.304231 BFGS: 3714 16:46:47 -2943.438012 8.462607 BFGS: 3715 16:46:47 -2943.636089 8.631124 BFGS: 3716 16:46:48 -2943.843041 8.798350 BFGS: 3717 16:46:49 -2944.078632 8.960308 BFGS: 3718 16:46:50 -2944.342823 9.092213 BFGS: 3719 16:46:51 -2944.656157 9.232699 BFGS: 3720 16:46:52 -2945.014633 9.365324 BFGS: 3721 16:46:53 -2945.427249 9.438949 BFGS: 3722 16:46:54 -2945.872195 9.535118 BFGS: 3723 16:46:55 -2946.343907 9.598703 BFGS: 3724 16:46:56 -2946.833651 9.658958 BFGS: 3725 16:46:57 -2947.344528 9.700642 BFGS: 3726 16:46:58 -2947.835472 9.720703 BFGS: 3727 16:46:59 -2948.293183 9.720399 BFGS: 3728 16:47:00 -2948.729727 9.695919 BFGS: 3729 16:47:01 -2949.160784 9.650976 BFGS: 3730 16:47:02 -2949.583110 9.589176 BFGS: 3731 16:47:03 -2950.007671 9.510183 BFGS: 3732 16:47:04 -2950.431993 9.415284 BFGS: 3733 16:47:05 -2950.859561 9.305423 BFGS: 3734 16:47:06 -2951.289170 9.179648 BFGS: 3735 16:47:07 -2951.724978 9.037908 BFGS: 3736 16:47:08 -2952.164539 8.883289 BFGS: 3737 16:47:10 -2952.604797 8.707941 BFGS: 3738 16:47:11 -2953.056679 8.516881 BFGS: 3739 16:47:12 -2953.503122 8.308761 BFGS: 3740 16:47:13 -2953.957714 8.082260 BFGS: 3741 16:47:14 -2954.416966 7.832904 BFGS: 3742 16:47:15 -2954.883498 7.584328 BFGS: 3743 16:47:16 -2955.357766 7.253963 BFGS: 3744 16:47:17 -2955.821474 6.944221 BFGS: 3745 16:47:18 -2956.280429 6.592000 BFGS: 3746 16:47:19 -2956.738557 6.215595 BFGS: 3747 16:47:20 -2957.183824 5.808225 BFGS: 3748 16:47:21 -2957.629062 5.358035 BFGS: 3749 16:47:22 -2958.043920 4.885559 BFGS: 3750 16:47:23 -2958.459562 4.370021 BFGS: 3751 16:47:24 -2958.827409 3.798463 BFGS: 3752 16:47:25 -2959.200046 3.128752 BFGS: 3753 16:47:26 -2959.480096 2.464862 BFGS: 3754 16:47:27 -2959.790479 1.475868 BFGS: 3755 16:47:28 -2959.904586 0.755524 BFGS: 3756 16:47:29 -2959.962433 0.363157 BFGS: 3757 16:47:30 -2959.973690 0.217398 BFGS: 3758 16:47:31 -2959.979538 0.150234 BFGS: 3759 16:47:32 -2959.984676 0.048525 BFGS: 3760 16:47:33 -2959.984794 0.022452 BFGS: 3761 16:47:34 -2959.984846 0.004903 BFGS: 3762 16:47:35 -2959.984847 0.002840 BFGS: 3763 16:47:36 -2959.984848 0.001178 BFGS: 3764 16:47:37 -2959.984848 0.000689 BFGS: 3765 16:47:38 -2959.984848 0.000190 BFGS: 3766 16:47:39 -2959.984848 0.000058 BFGS: 3767 16:47:40 -2959.984848 0.000017 BFGS: 3768 16:47:41 -2959.984848 0.000006 BFGS: 3769 16:47:42 -2959.984848 0.000002 BFGS: 3770 16:47:43 -2959.984848 0.000001 BFGS: 3771 16:47:45 -2959.984848 0.000000 BFGS: 3772 16:47:46 -2959.984848 0.000000 BFGS: 3773 16:47:47 -2959.984848 0.000000 BFGS: 3774 16:47:48 -2959.984848 0.000000 BFGS: 3775 16:47:49 -2959.984848 0.000000 BFGS: 3776 16:47:50 -2959.984848 0.000000 Minimization converged after 3776 steps. Maximum force component: 5.850065934632924e-09 eV/Angstrom Maximum stress component: 2.4124264964958743e-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', '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 = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [0.00000000e+00 2.53237387e-01 2.50000000e-01] [0.00000000e+00 7.46762613e-01 7.50000000e-01] [5.00000000e-01 7.53237387e-01 2.50000000e-01] [5.00000000e-01 2.46762613e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 1.21984582e-30] [0.00000000e+00 5.22831200e-01 6.01957094e-01] [0.00000000e+00 4.77168800e-01 1.01957094e-01] [0.00000000e+00 5.22831200e-01 8.98042906e-01] [7.38651030e-36 4.77168800e-01 3.98042906e-01] [5.00000000e-01 2.28312000e-02 6.01957094e-01] [5.00000000e-01 9.77168800e-01 1.01957094e-01] [5.00000000e-01 2.28312000e-02 8.98042906e-01] [5.00000000e-01 9.77168800e-01 3.98042906e-01] [0.00000000e+00 7.24468102e-01 4.18877282e-01] [2.46146508e-35 2.75531898e-01 9.18877282e-01] [0.00000000e+00 7.24468102e-01 8.11227185e-02] [1.53251574e-33 2.75531898e-01 5.81122718e-01] [5.00000000e-01 2.24468102e-01 4.18877282e-01] [5.00000000e-01 7.75531898e-01 9.18877282e-01] [5.00000000e-01 2.24468102e-01 8.11227185e-02] [5.00000000e-01 7.75531898e-01 5.81122718e-01] [7.02427533e-01 2.58726090e-01 2.50000000e-01] [2.97572467e-01 7.41273910e-01 7.50000000e-01] [2.97572467e-01 2.58726090e-01 2.50000000e-01] [7.02427533e-01 7.41273910e-01 7.50000000e-01] [2.02427533e-01 7.58726090e-01 2.50000000e-01] [7.97572467e-01 2.41273910e-01 7.50000000e-01] [7.97572467e-01 7.58726090e-01 2.50000000e-01] [2.02427533e-01 2.41273910e-01 7.50000000e-01] [7.57197851e-01 5.34051571e-03 3.75055668e-01] [2.42802149e-01 9.94659484e-01 8.75055668e-01] [2.42802149e-01 5.34051571e-03 1.24944332e-01] [7.57197851e-01 9.94659484e-01 6.24944332e-01] [2.57197851e-01 5.05340516e-01 3.75055668e-01] [7.42802149e-01 4.94659484e-01 8.75055668e-01] [7.42802149e-01 5.05340516e-01 1.24944332e-01] [2.57197851e-01 4.94659484e-01 6.24944332e-01] [2.42802149e-01 9.94659484e-01 6.24944332e-01] [7.57197851e-01 5.34051571e-03 1.24944332e-01] [7.57197851e-01 9.94659484e-01 8.75055668e-01] [2.42802149e-01 5.34051571e-03 3.75055668e-01] [7.42802149e-01 4.94659484e-01 6.24944332e-01] [2.57197851e-01 5.05340516e-01 1.24944332e-01] [2.57197851e-01 4.94659484e-01 8.75055668e-01] [7.42802149e-01 5.05340516e-01 3.75055668e-01] [8.61531534e-01 3.07545863e-01 3.80258422e-01] [1.38468466e-01 6.92454137e-01 8.80258422e-01] [1.38468466e-01 3.07545863e-01 1.19741578e-01] [8.61531534e-01 6.92454137e-01 6.19741578e-01] [3.61531534e-01 8.07545863e-01 3.80258422e-01] [6.38468466e-01 1.92454137e-01 8.80258422e-01] [6.38468466e-01 8.07545863e-01 1.19741578e-01] [3.61531534e-01 1.92454137e-01 6.19741578e-01] [1.38468466e-01 6.92454137e-01 6.19741578e-01] [8.61531534e-01 3.07545863e-01 1.19741578e-01] [8.61531534e-01 6.92454137e-01 8.80258422e-01] [1.38468466e-01 3.07545863e-01 3.80258422e-01] [6.38468466e-01 1.92454137e-01 6.19741578e-01] [3.61531534e-01 8.07545863e-01 1.19741578e-01] [3.61531534e-01 1.92454137e-01 8.80258422e-01] [6.38468466e-01 8.07545863e-01 3.80258422e-01] [7.55213113e-36 5.62431576e-01 2.50000000e-01] [0.00000000e+00 4.37568424e-01 7.50000000e-01] [5.00000000e-01 6.24315764e-02 2.50000000e-01] [5.00000000e-01 9.37568424e-01 7.50000000e-01] [0.00000000e+00 8.15686540e-01 4.48377267e-01] [0.00000000e+00 1.84313460e-01 9.48377267e-01] [2.09607579e-35 8.15686540e-01 5.16227325e-02] [1.03572309e-35 1.84313460e-01 5.51622733e-01] [5.00000000e-01 3.15686540e-01 4.48377267e-01] [5.00000000e-01 6.84313460e-01 9.48377267e-01] [5.00000000e-01 3.15686540e-01 5.16227325e-02] [5.00000000e-01 6.84313460e-01 5.51622733e-01] [7.22718633e-01 1.66641756e-01 2.50000000e-01] [2.77281367e-01 8.33358244e-01 7.50000000e-01] [2.77281367e-01 1.66641756e-01 2.50000000e-01] [7.22718633e-01 8.33358244e-01 7.50000000e-01] [2.22718633e-01 6.66641756e-01 2.50000000e-01] [7.77281367e-01 3.33358244e-01 7.50000000e-01] [7.77281367e-01 6.66641756e-01 2.50000000e-01] [2.22718633e-01 3.33358244e-01 7.50000000e-01] [7.71247237e-01 8.67296664e-02 5.51636758e-01] [2.28752763e-01 9.13270334e-01 5.16367580e-02] [2.28752763e-01 8.67296664e-02 9.48363242e-01] [7.71247237e-01 9.13270334e-01 4.48363242e-01] [2.71247237e-01 5.86729666e-01 5.51636758e-01] [7.28752763e-01 4.13270334e-01 5.16367580e-02] [7.28752763e-01 5.86729666e-01 9.48363242e-01] [2.71247237e-01 4.13270334e-01 4.48363242e-01] [2.28752763e-01 9.13270334e-01 4.48363242e-01] [7.71247237e-01 8.67296664e-02 9.48363242e-01] [7.71247237e-01 9.13270334e-01 5.16367580e-02] [2.28752763e-01 8.67296664e-02 5.51636758e-01] [7.28752763e-01 4.13270334e-01 4.48363242e-01] [2.71247237e-01 5.86729666e-01 9.48363242e-01] [2.71247237e-01 4.13270334e-01 5.16367580e-02] [7.28752763e-01 5.86729666e-01 5.51636758e-01]] cellpar = Cell([[4.609913460764022, 2.810188310008912e-35, 0.0], [6.592297017385689e-35, 18.076759021968783, 0.0], [0.0, 0.0, 5.045412586920705]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [-1.45463220e-29 -1.42997603e-10 0.00000000e+00] [ 1.45463220e-29 1.42997603e-10 1.99006437e-30] [-1.45463220e-29 -1.42997603e-10 4.97516093e-31] [ 1.40917495e-29 1.42997603e-10 1.49254828e-30] [ 2.25467991e-28 6.02487049e-28 -4.37814161e-29] [-4.65482305e-28 4.56321552e-28 8.91548838e-28] [ 2.90926440e-28 2.85200970e-29 5.73138539e-28] [-2.32741152e-28 -1.41878252e-63 -2.54728239e-28] [-9.30964609e-28 -5.67513010e-63 0.00000000e+00] [-9.74603576e-28 2.28160776e-28 -8.91548838e-28] [-6.98223457e-28 -9.12643103e-28 -2.54728239e-28] [ 6.40038169e-28 7.70042618e-28 1.14826714e-27] [-5.77757871e-45 -1.58427173e-09 -8.79154307e-10] [ 5.77757871e-45 1.58427173e-09 -8.79154307e-10] [-5.77757871e-45 -1.58427173e-09 8.79154307e-10] [ 5.77757871e-45 1.58427173e-09 8.79154307e-10] [-5.77757871e-45 -1.58427173e-09 -8.79154307e-10] [ 5.77757871e-45 1.58427173e-09 -8.79154307e-10] [-5.77757871e-45 -1.58427173e-09 8.79154307e-10] [ 5.77757871e-45 1.58427173e-09 8.79154307e-10] [-2.90926440e-29 -2.37563115e-09 3.87648889e-09] [ 2.90926440e-29 2.37563115e-09 3.87648889e-09] [-2.90926440e-29 -2.37563115e-09 -3.87648889e-09] [ 8.66353650e-45 2.37563115e-09 -3.87648889e-09] [-2.90926440e-29 -2.37563115e-09 3.87648889e-09] [ 1.45463220e-29 2.37563115e-09 3.87648889e-09] [-2.90926440e-29 -2.37563115e-09 -3.87648889e-09] [ 8.66353650e-45 2.37563115e-09 -3.87648889e-09] [ 5.79571220e-10 -5.82933825e-09 0.00000000e+00] [-5.79571220e-10 5.82933825e-09 -5.57218024e-29] [-5.79571220e-10 -5.82933825e-09 0.00000000e+00] [ 5.79571220e-10 5.82933825e-09 1.59205150e-29] [ 5.79571220e-10 -5.82933825e-09 0.00000000e+00] [-5.79571220e-10 5.82933825e-09 -3.18410299e-29] [-5.79571220e-10 -5.82933825e-09 0.00000000e+00] [ 5.79571220e-10 5.82933825e-09 5.57218024e-29] [-2.54144995e-09 -3.82350066e-09 -3.74052048e-09] [ 2.54144995e-09 3.82350066e-09 -3.74052048e-09] [ 2.54144995e-09 -3.82350066e-09 3.74052048e-09] [-2.54144995e-09 3.82350066e-09 3.74052048e-09] [-2.54144995e-09 -3.82350066e-09 -3.74052048e-09] [ 2.54144995e-09 3.82350066e-09 -3.74052048e-09] [ 2.54144995e-09 -3.82350066e-09 3.74052048e-09] [-2.54144995e-09 3.82350066e-09 3.74052048e-09] [ 2.54144995e-09 3.82350066e-09 3.74052048e-09] [-2.54144995e-09 -3.82350066e-09 3.74052048e-09] [-2.54144995e-09 3.82350066e-09 -3.74052048e-09] [ 2.54144995e-09 -3.82350066e-09 -3.74052048e-09] [ 2.54144995e-09 3.82350066e-09 3.74052048e-09] [-2.54144995e-09 -3.82350066e-09 3.74052048e-09] [-2.54144995e-09 3.82350066e-09 -3.74052048e-09] [ 2.54144995e-09 -3.82350066e-09 -3.74052048e-09] [ 2.99376901e-09 -3.45525134e-10 2.64567102e-09] [-2.99376901e-09 3.45525134e-10 2.64567102e-09] [-2.99376901e-09 -3.45525134e-10 -2.64567102e-09] [ 2.99376901e-09 3.45525134e-10 -2.64567102e-09] [ 2.99376901e-09 -3.45525134e-10 2.64567102e-09] [-2.99376901e-09 3.45525134e-10 2.64567102e-09] [-2.99376901e-09 -3.45525134e-10 -2.64567102e-09] [ 2.99376901e-09 3.45525134e-10 -2.64567102e-09] [-2.99376901e-09 3.45525134e-10 -2.64567102e-09] [ 2.99376901e-09 -3.45525134e-10 -2.64567102e-09] [ 2.99376901e-09 3.45525134e-10 2.64567102e-09] [-2.99376901e-09 -3.45525134e-10 2.64567102e-09] [-2.99376901e-09 3.45525134e-10 -2.64567102e-09] [ 2.99376901e-09 -3.45525134e-10 -2.64567102e-09] [ 2.99376901e-09 3.45525134e-10 2.64567102e-09] [-2.99376901e-09 -3.45525134e-10 2.64567102e-09] [ 2.13342293e-44 5.85006593e-09 6.36820598e-29] [-2.13342293e-44 -5.85006593e-09 -3.18410299e-29] [ 2.13342293e-44 5.85006593e-09 0.00000000e+00] [-7.27316101e-30 -5.85006593e-09 -3.18410299e-29] [-1.60476639e-44 -4.40043512e-09 5.15874122e-09] [ 1.60476639e-44 4.40043512e-09 5.15874122e-09] [ 2.90926440e-29 -4.40043512e-09 -5.15874122e-09] [ 2.90926440e-29 4.40043512e-09 -5.15874122e-09] [ 1.81829025e-29 -4.40043512e-09 5.15874122e-09] [ 1.45463220e-29 4.40043512e-09 5.15874122e-09] [-1.09097415e-29 -4.40043512e-09 -5.15874122e-09] [ 1.45463220e-29 4.40043512e-09 -5.15874122e-09] [ 2.02350524e-09 9.45997098e-10 0.00000000e+00] [-2.02350524e-09 -9.45997098e-10 0.00000000e+00] [-2.02350524e-09 9.45997098e-10 0.00000000e+00] [ 2.02350524e-09 -9.45997098e-10 0.00000000e+00] [ 2.02350524e-09 9.45997098e-10 0.00000000e+00] [-2.02350524e-09 -9.45997098e-10 0.00000000e+00] [-2.02350524e-09 9.45997098e-10 0.00000000e+00] [ 2.02350524e-09 -9.45997098e-10 -3.18410299e-29] [-1.71645385e-09 2.56684049e-09 -1.99566232e-10] [ 1.71645385e-09 -2.56684049e-09 -1.99566232e-10] [ 1.71645385e-09 2.56684049e-09 1.99566232e-10] [-1.71645385e-09 -2.56684049e-09 1.99566232e-10] [-1.71645385e-09 2.56684049e-09 -1.99566232e-10] [ 1.71645385e-09 -2.56684049e-09 -1.99566232e-10] [ 1.71645385e-09 2.56684049e-09 1.99566232e-10] [-1.71645385e-09 -2.56684049e-09 1.99566232e-10] [ 1.71645385e-09 -2.56684049e-09 1.99566232e-10] [-1.71645385e-09 2.56684049e-09 1.99566232e-10] [-1.71645385e-09 -2.56684049e-09 -1.99566232e-10] [ 1.71645385e-09 2.56684049e-09 -1.99566232e-10] [ 1.71645385e-09 -2.56684049e-09 1.99566232e-10] [-1.71645385e-09 2.56684049e-09 1.99566232e-10] [-1.71645385e-09 -2.56684049e-09 -1.99566232e-10] [ 1.71645385e-09 2.56684049e-09 -1.99566232e-10]] stress = [1.33497229e-10 5.78306642e-11 2.41242650e-10 0.00000000e+00 0.00000000e+00 3.02926363e-31] energy per atom = -27.40726711087711 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0