element(s): ['Si'] AFLOW prototype label: A_tP106_137_a5g4h Parameter names: ['a', 'c/a', 'y2', 'z2', 'y3', 'z3', 'y4', 'z4', 'y5', 'z5', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['10.1614', '2.3850257', '0.93992864', '0.19609985', '0.87847441', '0.10226691', '0.13030281', '0.77487209', '0.98453855', '0.85341975', '0.13332475', '0.92680675', '0.43292986', '0.065760748', '0.72131569', '0.45643579', '0.87171028', '0.86152967', '0.57092716', '0.9958931', '0.93303081', '0.43052092', '0.13256247', '0.98508065'] model name: Sim_LAMMPS_Vashishta_NakanoKaliaVashishta_1994_SiO__SM_503555646986_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.18992864 0.94609985] [0. 0.12847441 0.85226691] [0. 0.38030281 0.52487209] [0. 0.23453855 0.60341975] [0. 0.38332475 0.67680675] [0.18292986 0.31576075 0.47131569] [0.20643579 0.12171028 0.61152967] [0.32092716 0.2458931 0.68303081] [0.18052092 0.38256247 0.73508065]] spacegroup = 137 cell = [[10.1614, 0, 0], [0, 10.1614, 0], [0, 0, 24.2352]] ========================================= Step Time Energy fmax BFGS: 0 09:50:01 1781.622255 21.538317 BFGS: 1 09:50:01 1776.057587 21.462229 BFGS: 2 09:50:02 1770.807156 21.388347 BFGS: 3 09:50:02 1765.790565 21.317626 BFGS: 4 09:50:03 1760.980536 21.249404 BFGS: 5 09:50:03 1756.338156 21.183117 BFGS: 6 09:50:03 1751.834361 21.118808 BFGS: 7 09:50:04 1747.444468 21.056028 BFGS: 8 09:50:04 1743.152137 20.994596 BFGS: 9 09:50:04 1738.942940 20.934219 BFGS: 10 09:50:05 1734.806336 20.874854 BFGS: 11 09:50:05 1730.733463 20.816461 BFGS: 12 09:50:05 1726.716852 20.758974 BFGS: 13 09:50:06 1722.749874 20.704144 BFGS: 14 09:50:06 1718.825454 20.649957 BFGS: 15 09:50:06 1714.938791 20.604421 BFGS: 16 09:50:07 1711.085484 20.563508 BFGS: 17 09:50:07 1707.259241 20.523597 BFGS: 18 09:50:07 1703.455584 20.484330 BFGS: 19 09:50:08 1699.670939 20.445668 BFGS: 20 09:50:08 1695.902191 20.407139 BFGS: 21 09:50:09 1692.146898 20.368785 BFGS: 22 09:50:09 1688.402863 20.330438 BFGS: 23 09:50:09 1684.667949 20.292091 BFGS: 24 09:50:10 1680.940206 20.253734 BFGS: 25 09:50:11 1677.217864 20.215359 BFGS: 26 09:50:11 1673.499337 20.177022 BFGS: 27 09:50:11 1669.783425 20.139574 BFGS: 28 09:50:12 1666.070932 20.102262 BFGS: 29 09:50:12 1662.361062 20.064932 BFGS: 30 09:50:13 1658.652818 20.028053 BFGS: 31 09:50:13 1654.945338 19.991182 BFGS: 32 09:50:14 1651.237955 19.954249 BFGS: 33 09:50:14 1647.530150 19.917249 BFGS: 34 09:50:15 1643.821540 19.880179 BFGS: 35 09:50:15 1640.111839 19.843206 BFGS: 36 09:50:15 1636.400817 19.806396 BFGS: 37 09:50:16 1632.688276 19.769509 BFGS: 38 09:50:16 1628.974240 19.732520 BFGS: 39 09:50:17 1625.258826 19.695428 BFGS: 40 09:50:17 1621.542203 19.658232 BFGS: 41 09:50:18 1617.824546 19.620996 BFGS: 42 09:50:18 1614.105675 19.583689 BFGS: 43 09:50:19 1610.385432 19.547386 BFGS: 44 09:50:19 1606.663696 19.510947 BFGS: 45 09:50:20 1602.940974 19.474371 BFGS: 46 09:50:21 1599.217745 19.437671 BFGS: 47 09:50:21 1595.494464 19.400852 BFGS: 48 09:50:22 1591.771571 19.363920 BFGS: 49 09:50:22 1588.049489 19.326877 BFGS: 50 09:50:23 1584.328630 19.289726 BFGS: 51 09:50:23 1580.609384 19.252470 BFGS: 52 09:50:23 1576.892125 19.215109 BFGS: 53 09:50:24 1573.177209 19.177647 BFGS: 54 09:50:24 1569.464968 19.140085 BFGS: 55 09:50:24 1565.755710 19.102425 BFGS: 56 09:50:25 1562.049722 19.064669 BFGS: 57 09:50:25 1558.347213 19.027513 BFGS: 58 09:50:26 1554.647216 18.991786 BFGS: 59 09:50:26 1550.948648 18.955947 BFGS: 60 09:50:26 1547.251703 18.920011 BFGS: 61 09:50:27 1543.556629 18.884061 BFGS: 62 09:50:27 1539.863989 18.848526 BFGS: 63 09:50:28 1536.176453 18.812941 BFGS: 64 09:50:28 1532.494384 18.777291 BFGS: 65 09:50:29 1528.818004 18.741580 BFGS: 66 09:50:31 1525.147527 18.705811 BFGS: 67 09:50:31 1521.483154 18.669984 BFGS: 68 09:50:32 1517.825065 18.634333 BFGS: 69 09:50:33 1514.173418 18.599095 BFGS: 70 09:50:34 1510.528476 18.563809 BFGS: 71 09:50:35 1506.890383 18.528474 BFGS: 72 09:50:36 1503.259270 18.493088 BFGS: 73 09:50:37 1499.635255 18.457652 BFGS: 74 09:50:37 1496.018443 18.422166 BFGS: 75 09:50:38 1492.408929 18.386629 BFGS: 76 09:50:39 1488.806936 18.352543 BFGS: 77 09:50:40 1485.215127 18.319280 BFGS: 78 09:50:41 1481.634099 18.285986 BFGS: 79 09:50:42 1478.063680 18.252655 BFGS: 80 09:50:42 1474.503694 18.219282 BFGS: 81 09:50:43 1470.953958 18.185863 BFGS: 82 09:50:44 1467.414282 18.152394 BFGS: 83 09:50:44 1463.884475 18.118875 BFGS: 84 09:50:45 1460.364340 18.085302 BFGS: 85 09:50:45 1456.853678 18.051675 BFGS: 86 09:50:45 1453.352288 18.017992 BFGS: 87 09:50:45 1449.859934 17.984805 BFGS: 88 09:50:45 1446.376693 17.951590 BFGS: 89 09:50:46 1442.902324 17.918691 BFGS: 90 09:50:46 1439.436492 17.885967 BFGS: 91 09:50:46 1435.978998 17.853217 BFGS: 92 09:50:47 1432.529647 17.820430 BFGS: 93 09:50:47 1429.088240 17.787602 BFGS: 94 09:50:48 1425.654572 17.754729 BFGS: 95 09:50:50 1422.228439 17.721809 BFGS: 96 09:50:51 1418.809642 17.688841 BFGS: 97 09:50:52 1415.397981 17.655823 BFGS: 98 09:50:53 1411.993262 17.622755 BFGS: 99 09:50:55 1408.595298 17.589638 BFGS: 100 09:50:56 1405.203901 17.556711 BFGS: 101 09:50:56 1401.818653 17.524906 BFGS: 102 09:50:58 1398.437800 17.493150 BFGS: 103 09:50:59 1395.061399 17.461508 BFGS: 104 09:51:00 1391.689565 17.429813 BFGS: 105 09:51:01 1388.322115 17.398067 BFGS: 106 09:51:01 1384.958905 17.366272 BFGS: 107 09:51:02 1381.599824 17.334429 BFGS: 108 09:51:03 1378.244785 17.302537 BFGS: 109 09:51:04 1374.893702 17.270967 BFGS: 110 09:51:05 1371.546440 17.239388 BFGS: 111 09:51:06 1368.202967 17.207772 BFGS: 112 09:51:07 1364.863276 17.176117 BFGS: 113 09:51:07 1361.527382 17.144423 BFGS: 114 09:51:08 1358.195320 17.112691 BFGS: 115 09:51:09 1354.867145 17.080920 BFGS: 116 09:51:09 1351.542929 17.049112 BFGS: 117 09:51:10 1348.222761 17.017266 BFGS: 118 09:51:10 1344.906750 16.985384 BFGS: 119 09:51:11 1341.595018 16.953466 BFGS: 120 09:51:11 1338.287706 16.921515 BFGS: 121 09:51:12 1334.984966 16.889531 BFGS: 122 09:51:13 1331.686968 16.857516 BFGS: 123 09:51:13 1328.393892 16.825471 BFGS: 124 09:51:14 1325.105932 16.793400 BFGS: 125 09:51:15 1321.823291 16.761303 BFGS: 126 09:51:16 1318.546183 16.729183 BFGS: 127 09:51:16 1315.274830 16.697042 BFGS: 128 09:51:17 1312.009460 16.664882 BFGS: 129 09:51:17 1308.750308 16.632707 BFGS: 130 09:51:18 1305.497612 16.600517 BFGS: 131 09:51:18 1302.251613 16.568317 BFGS: 132 09:51:19 1299.012549 16.536165 BFGS: 133 09:51:19 1295.780671 16.504180 BFGS: 134 09:51:19 1292.556305 16.472208 BFGS: 135 09:51:20 1289.339684 16.440246 BFGS: 136 09:51:20 1286.131028 16.408296 BFGS: 137 09:51:21 1282.930552 16.376358 BFGS: 138 09:51:21 1279.738457 16.344433 BFGS: 139 09:51:21 1276.554938 16.312522 BFGS: 140 09:51:22 1273.380176 16.280627 BFGS: 141 09:51:23 1270.214340 16.248749 BFGS: 142 09:51:23 1267.057587 16.216891 BFGS: 143 09:51:24 1263.910059 16.185052 BFGS: 144 09:51:25 1260.771882 16.153236 BFGS: 145 09:51:25 1257.643167 16.121443 BFGS: 146 09:51:26 1254.524010 16.089674 BFGS: 147 09:51:26 1251.414486 16.057930 BFGS: 148 09:51:27 1248.314655 16.026213 BFGS: 149 09:51:27 1245.224558 15.994524 BFGS: 150 09:51:27 1242.144245 15.963124 BFGS: 151 09:51:28 1239.074004 15.931961 BFGS: 152 09:51:28 1236.013990 15.900846 BFGS: 153 09:51:28 1232.964213 15.869780 BFGS: 154 09:51:29 1229.924648 15.839113 BFGS: 155 09:51:29 1226.895385 15.808509 BFGS: 156 09:51:29 1223.876383 15.777953 BFGS: 157 09:51:29 1220.867581 15.747447 BFGS: 158 09:51:30 1217.868858 15.717402 BFGS: 159 09:51:30 1214.879950 15.687412 BFGS: 160 09:51:30 1211.900764 15.657469 BFGS: 161 09:51:30 1208.931203 15.627608 BFGS: 162 09:51:31 1205.971246 15.597925 BFGS: 163 09:51:31 1203.020855 15.568277 BFGS: 164 09:51:31 1200.079848 15.538755 BFGS: 165 09:51:32 1197.148021 15.509700 BFGS: 166 09:51:32 1194.225254 15.480681 BFGS: 167 09:51:32 1191.311342 15.451698 BFGS: 168 09:51:33 1188.406066 15.422749 BFGS: 169 09:51:33 1185.509201 15.393833 BFGS: 170 09:51:33 1182.620509 15.364948 BFGS: 171 09:51:33 1179.739745 15.336092 BFGS: 172 09:51:34 1176.866654 15.307352 BFGS: 173 09:51:34 1174.000990 15.278685 BFGS: 174 09:51:34 1171.142487 15.250034 BFGS: 175 09:51:34 1168.290862 15.221396 BFGS: 176 09:51:35 1165.445827 15.192768 BFGS: 177 09:51:35 1162.607081 15.164147 BFGS: 178 09:51:35 1159.774318 15.135531 BFGS: 179 09:51:35 1156.947228 15.106915 BFGS: 180 09:51:36 1154.125493 15.078296 BFGS: 181 09:51:36 1151.308796 15.049670 BFGS: 182 09:51:37 1148.496813 15.021032 BFGS: 183 09:51:37 1145.689229 14.992424 BFGS: 184 09:51:38 1142.886599 14.964052 BFGS: 185 09:51:38 1140.091143 14.935605 BFGS: 186 09:51:38 1137.302460 14.907082 BFGS: 187 09:51:39 1134.520159 14.878483 BFGS: 188 09:51:39 1131.743853 14.849806 BFGS: 189 09:51:39 1128.973215 14.821440 BFGS: 190 09:51:40 1126.209208 14.793712 BFGS: 191 09:51:40 1123.453010 14.765901 BFGS: 192 09:51:40 1120.704075 14.738004 BFGS: 193 09:51:41 1117.961916 14.710019 BFGS: 194 09:51:41 1115.226036 14.682028 BFGS: 195 09:51:42 1112.495647 14.653979 BFGS: 196 09:51:42 1109.770315 14.625848 BFGS: 197 09:51:43 1107.049713 14.597632 BFGS: 198 09:51:43 1104.333537 14.569324 BFGS: 199 09:51:43 1101.621511 14.540922 BFGS: 200 09:51:43 1098.913383 14.512420 BFGS: 201 09:51:44 1096.208874 14.484475 BFGS: 202 09:51:44 1093.507734 14.456733 BFGS: 203 09:51:45 1090.809196 14.429200 BFGS: 204 09:51:45 1088.112795 14.401525 BFGS: 205 09:51:45 1085.418339 14.373818 BFGS: 206 09:51:45 1082.725401 14.345967 BFGS: 207 09:51:46 1080.033898 14.317954 BFGS: 208 09:51:46 1077.343809 14.289770 BFGS: 209 09:51:46 1074.655145 14.261411 BFGS: 210 09:51:46 1071.967947 14.232871 BFGS: 211 09:51:46 1069.282283 14.204147 BFGS: 212 09:51:47 1066.598104 14.175852 BFGS: 213 09:51:47 1063.913913 14.147662 BFGS: 214 09:51:47 1061.229289 14.119229 BFGS: 215 09:51:47 1058.544502 14.090557 BFGS: 216 09:51:47 1055.859572 14.061709 BFGS: 217 09:51:47 1053.172172 14.033161 BFGS: 218 09:51:47 1050.482018 14.005254 BFGS: 219 09:51:48 1047.785168 13.977866 BFGS: 220 09:51:48 1045.078076 13.950541 BFGS: 221 09:51:48 1042.360075 13.923040 BFGS: 222 09:51:48 1039.630267 13.895258 BFGS: 223 09:51:48 1036.887176 13.867185 BFGS: 224 09:51:49 1034.128124 13.838806 BFGS: 225 09:51:49 1031.346895 13.810256 BFGS: 226 09:51:49 1028.524426 13.781360 BFGS: 227 09:51:49 1025.613739 13.751973 BFGS: 228 09:51:50 1022.589552 13.722054 BFGS: 229 09:51:50 1019.625490 13.693170 BFGS: 230 09:51:50 1016.711550 13.664930 BFGS: 231 09:51:51 1013.842341 13.637075 BFGS: 232 09:51:51 1011.020981 13.609556 BFGS: 233 09:51:51 1008.267369 13.582673 BFGS: 234 09:51:52 1005.414079 13.553385 BFGS: 235 09:51:52 1002.398520 13.521492 BFGS: 236 09:51:52 999.607672 13.490577 BFGS: 237 09:51:53 997.047851 13.460834 BFGS: 238 09:51:53 994.625905 13.431831 BFGS: 239 09:51:53 992.281329 13.403248 BFGS: 240 09:51:53 989.979732 13.374895 BFGS: 241 09:51:53 987.702682 13.346667 BFGS: 242 09:51:54 985.440398 13.318508 BFGS: 243 09:51:54 983.187584 13.290386 BFGS: 244 09:51:54 980.941268 13.262282 BFGS: 245 09:51:54 978.699689 13.234182 BFGS: 246 09:51:54 976.461735 13.206078 BFGS: 247 09:51:54 974.226659 13.177961 BFGS: 248 09:51:55 971.993932 13.149856 BFGS: 249 09:51:55 969.762923 13.122210 BFGS: 250 09:51:55 967.529036 13.094521 BFGS: 251 09:51:55 965.293471 13.066792 BFGS: 252 09:51:56 963.057108 13.039027 BFGS: 253 09:51:56 960.820645 13.011226 BFGS: 254 09:51:56 958.584694 12.983391 BFGS: 255 09:51:56 956.349835 12.955524 BFGS: 256 09:51:56 954.116653 12.927628 BFGS: 257 09:51:57 951.885756 12.899706 BFGS: 258 09:51:57 949.657785 12.871761 BFGS: 259 09:51:57 947.433406 12.843799 BFGS: 260 09:51:57 945.213312 12.815824 BFGS: 261 09:51:57 942.998205 12.787842 BFGS: 262 09:51:58 940.788724 12.760562 BFGS: 263 09:51:58 938.585136 12.733702 BFGS: 264 09:51:58 936.387388 12.706912 BFGS: 265 09:51:58 934.209377 12.680259 BFGS: 266 09:51:59 932.047831 12.653721 BFGS: 267 09:51:59 929.899990 12.627275 BFGS: 268 09:51:59 927.763835 12.600907 BFGS: 269 09:51:59 925.637890 12.574606 BFGS: 270 09:52:00 923.521244 12.548380 BFGS: 271 09:52:00 921.401273 12.522096 BFGS: 272 09:52:00 919.280292 12.495865 BFGS: 273 09:52:00 917.161515 12.469670 BFGS: 274 09:52:00 915.047072 12.443485 BFGS: 275 09:52:00 912.938202 12.417321 BFGS: 276 09:52:01 910.835960 12.391289 BFGS: 277 09:52:01 908.739462 12.365847 BFGS: 278 09:52:01 906.646352 12.340728 BFGS: 279 09:52:01 904.556956 12.315619 BFGS: 280 09:52:01 902.473185 12.290533 BFGS: 281 09:52:02 900.396605 12.265481 BFGS: 282 09:52:02 898.328465 12.240473 BFGS: 283 09:52:02 896.269567 12.216219 BFGS: 284 09:52:02 894.223562 12.192199 BFGS: 285 09:52:02 892.191141 12.168243 BFGS: 286 09:52:02 890.171917 12.144354 BFGS: 287 09:52:03 888.165494 12.120534 BFGS: 288 09:52:03 886.171488 12.097051 BFGS: 289 09:52:03 884.187199 12.073659 BFGS: 290 09:52:03 882.212216 12.050753 BFGS: 291 09:52:04 880.251646 12.028281 BFGS: 292 09:52:04 878.309020 12.005897 BFGS: 293 09:52:04 876.382595 11.983594 BFGS: 294 09:52:04 874.470822 11.961367 BFGS: 295 09:52:04 872.572163 11.940121 BFGS: 296 09:52:05 870.679755 11.918998 BFGS: 297 09:52:05 868.792845 11.897971 BFGS: 298 09:52:05 866.911224 11.877382 BFGS: 299 09:52:05 865.041500 11.856876 BFGS: 300 09:52:05 863.182190 11.836442 BFGS: 301 09:52:05 861.331895 11.816184 BFGS: 302 09:52:06 859.489643 11.795989 BFGS: 303 09:52:06 857.654111 11.776300 BFGS: 304 09:52:06 855.824742 11.756779 BFGS: 305 09:52:06 854.000804 11.737332 BFGS: 306 09:52:06 852.181459 11.717951 BFGS: 307 09:52:06 850.365869 11.698977 BFGS: 308 09:52:06 848.554590 11.680082 BFGS: 309 09:52:07 846.747023 11.661230 BFGS: 310 09:52:07 844.942483 11.642421 BFGS: 311 09:52:07 843.140335 11.623654 BFGS: 312 09:52:07 841.340007 11.604928 BFGS: 313 09:52:07 839.540998 11.586243 BFGS: 314 09:52:08 837.742883 11.567598 BFGS: 315 09:52:08 835.945320 11.548992 BFGS: 316 09:52:08 834.148060 11.530426 BFGS: 317 09:52:08 832.350948 11.511897 BFGS: 318 09:52:08 830.553928 11.493405 BFGS: 319 09:52:09 828.757043 11.474950 BFGS: 320 09:52:09 826.960436 11.456528 BFGS: 321 09:52:09 825.164340 11.438141 BFGS: 322 09:52:09 823.369076 11.419785 BFGS: 323 09:52:09 821.575070 11.401641 BFGS: 324 09:52:09 819.781087 11.383752 BFGS: 325 09:52:10 817.985745 11.365896 BFGS: 326 09:52:10 816.190285 11.348069 BFGS: 327 09:52:10 814.400412 11.330309 BFGS: 328 09:52:10 812.623391 11.312672 BFGS: 329 09:52:10 810.858112 11.295129 BFGS: 330 09:52:10 809.103521 11.277655 BFGS: 331 09:52:11 807.358641 11.260226 BFGS: 332 09:52:11 805.622590 11.242821 BFGS: 333 09:52:11 803.894579 11.225424 BFGS: 334 09:52:11 802.173921 11.208017 BFGS: 335 09:52:12 800.460027 11.190588 BFGS: 336 09:52:12 798.752397 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09:55:43 5.504240 0.355715 BFGS: 2143 09:55:43 5.459969 0.354085 BFGS: 2144 09:55:43 5.416028 0.352452 BFGS: 2145 09:55:43 5.372409 0.350816 BFGS: 2146 09:55:43 5.329103 0.349179 BFGS: 2147 09:55:43 5.286103 0.347538 BFGS: 2148 09:55:43 5.243400 0.345946 BFGS: 2149 09:55:44 5.201024 0.344397 BFGS: 2150 09:55:44 5.158972 0.342845 BFGS: 2151 09:55:44 5.117192 0.341290 BFGS: 2152 09:55:44 5.075669 0.339729 BFGS: 2153 09:55:44 5.034400 0.338163 BFGS: 2154 09:55:44 4.993379 0.336593 BFGS: 2155 09:55:44 4.952604 0.335017 BFGS: 2156 09:55:45 4.912072 0.333435 BFGS: 2157 09:55:45 4.871778 0.331848 BFGS: 2158 09:55:45 4.831721 0.330256 BFGS: 2159 09:55:45 4.791897 0.328659 BFGS: 2160 09:55:45 4.752304 0.327056 BFGS: 2161 09:55:46 4.712939 0.325447 BFGS: 2162 09:55:46 4.673800 0.323833 BFGS: 2163 09:55:46 4.634885 0.322214 BFGS: 2164 09:55:46 4.596191 0.320589 BFGS: 2165 09:55:46 4.557717 0.318959 BFGS: 2166 09:55:46 4.519461 0.317324 BFGS: 2167 09:55:47 4.481422 0.315683 BFGS: 2168 09:55:47 4.443597 0.314036 BFGS: 2169 09:55:47 4.405986 0.312385 BFGS: 2170 09:55:47 4.368588 0.310727 BFGS: 2171 09:55:47 4.331401 0.309065 BFGS: 2172 09:55:48 4.294425 0.307397 BFGS: 2173 09:55:48 4.257659 0.305724 BFGS: 2174 09:55:48 4.221103 0.304046 BFGS: 2175 09:55:48 4.184755 0.302362 BFGS: 2176 09:55:48 4.148616 0.300673 BFGS: 2177 09:55:48 4.112685 0.298979 BFGS: 2178 09:55:49 4.076962 0.297279 BFGS: 2179 09:55:49 4.041447 0.295574 BFGS: 2180 09:55:49 4.006140 0.293864 BFGS: 2181 09:55:49 3.971042 0.292149 BFGS: 2182 09:55:49 3.936153 0.290429 BFGS: 2183 09:55:50 3.901472 0.288704 BFGS: 2184 09:55:50 3.867000 0.286973 BFGS: 2185 09:55:50 3.832739 0.285238 BFGS: 2186 09:55:50 3.798688 0.283497 BFGS: 2187 09:55:50 3.764848 0.281751 BFGS: 2188 09:55:50 3.731220 0.280001 BFGS: 2189 09:55:51 3.697804 0.278245 BFGS: 2190 09:55:51 3.664602 0.276485 BFGS: 2191 09:55:51 3.631614 0.274720 BFGS: 2192 09:55:51 3.598841 0.272950 BFGS: 2193 09:55:51 3.566285 0.271175 BFGS: 2194 09:55:51 3.533945 0.269395 BFGS: 2195 09:55:52 3.501824 0.267611 BFGS: 2196 09:55:52 3.469923 0.265822 BFGS: 2197 09:55:52 3.438242 0.264028 BFGS: 2198 09:55:52 3.406783 0.262230 BFGS: 2199 09:55:52 3.375546 0.260427 BFGS: 2200 09:55:53 3.344534 0.258619 BFGS: 2201 09:55:53 3.313747 0.256808 BFGS: 2202 09:55:53 3.283187 0.254991 BFGS: 2203 09:55:53 3.252854 0.253171 BFGS: 2204 09:55:53 3.222750 0.251346 BFGS: 2205 09:55:53 3.192877 0.249517 BFGS: 2206 09:55:54 3.163235 0.247683 BFGS: 2207 09:55:54 3.133826 0.245846 BFGS: 2208 09:55:54 3.104651 0.244004 BFGS: 2209 09:55:54 3.075711 0.242158 BFGS: 2210 09:55:54 3.047008 0.240308 BFGS: 2211 09:55:55 3.018543 0.238455 BFGS: 2212 09:55:55 2.990316 0.236597 BFGS: 2213 09:55:55 2.962329 0.234735 BFGS: 2214 09:55:55 2.934584 0.232870 BFGS: 2215 09:55:55 2.907081 0.231001 BFGS: 2216 09:55:55 2.879821 0.229128 BFGS: 2217 09:55:56 2.852806 0.227251 BFGS: 2218 09:55:56 2.826036 0.226176 BFGS: 2219 09:55:56 2.799513 0.225701 BFGS: 2220 09:55:56 2.773237 0.225200 BFGS: 2221 09:55:56 2.747210 0.224672 BFGS: 2222 09:55:56 2.721432 0.224118 BFGS: 2223 09:55:57 2.695903 0.223537 BFGS: 2224 09:55:57 2.670619 0.222909 BFGS: 2225 09:55:57 2.645598 0.222189 BFGS: 2226 09:55:57 2.620808 0.221398 BFGS: 2227 09:55:57 2.596279 0.220502 BFGS: 2228 09:55:57 2.572103 0.219459 BFGS: 2229 09:55:57 2.548346 0.218306 BFGS: 2230 09:55:57 2.524176 0.217625 BFGS: 2231 09:55:58 2.500373 0.216839 BFGS: 2232 09:55:58 2.477020 0.215890 BFGS: 2233 09:55:58 2.454070 0.214807 BFGS: 2234 09:55:58 2.431524 0.213589 BFGS: 2235 09:55:58 2.409368 0.212245 BFGS: 2236 09:55:58 2.387593 0.210780 BFGS: 2237 09:55:58 2.366188 0.209201 BFGS: 2238 09:55:59 2.345131 0.207514 BFGS: 2239 09:55:59 2.324367 0.205718 BFGS: 2240 09:55:59 2.303947 0.203784 BFGS: 2241 09:55:59 2.283840 0.201739 BFGS: 2242 09:55:59 2.264043 0.199589 BFGS: 2243 09:55:59 2.244544 0.197345 BFGS: 2244 09:56:00 2.225333 0.196697 BFGS: 2245 09:56:00 2.206399 0.200516 BFGS: 2246 09:56:00 2.187732 0.204321 BFGS: 2247 09:56:00 2.169322 0.208106 BFGS: 2248 09:56:00 2.151159 0.211866 BFGS: 2249 09:56:00 2.133231 0.215596 BFGS: 2250 09:56:01 2.115529 0.219292 BFGS: 2251 09:56:01 2.098041 0.222949 BFGS: 2252 09:56:01 2.080758 0.226562 BFGS: 2253 09:56:01 2.063670 0.232564 BFGS: 2254 09:56:01 2.046765 0.241127 BFGS: 2255 09:56:01 2.030033 0.249568 BFGS: 2256 09:56:02 2.013464 0.257881 BFGS: 2257 09:56:02 1.997071 0.266058 BFGS: 2258 09:56:02 1.980842 0.274098 BFGS: 2259 09:56:02 1.964740 0.282003 BFGS: 2260 09:56:02 1.948755 0.289770 BFGS: 2261 09:56:03 1.932876 0.297393 BFGS: 2262 09:56:03 1.917093 0.304870 BFGS: 2263 09:56:03 1.901396 0.312196 BFGS: 2264 09:56:03 1.885776 0.319370 BFGS: 2265 09:56:03 1.870224 0.326386 BFGS: 2266 09:56:03 1.854721 0.333243 BFGS: 2267 09:56:04 1.839355 0.339913 BFGS: 2268 09:56:04 1.824088 0.346399 BFGS: 2269 09:56:04 1.808904 0.352721 BFGS: 2270 09:56:04 1.794453 0.358471 BFGS: 2271 09:56:04 1.779648 0.364318 BFGS: 2272 09:56:05 1.765066 0.369954 BFGS: 2273 09:56:05 1.750427 0.375506 BFGS: 2274 09:56:05 1.735863 0.380901 BFGS: 2275 09:56:05 1.721368 0.386137 BFGS: 2276 09:56:05 1.706926 0.391214 BFGS: 2277 09:56:06 1.692527 0.396134 BFGS: 2278 09:56:06 1.678158 0.400895 BFGS: 2279 09:56:06 1.663807 0.405498 BFGS: 2280 09:56:06 1.649464 0.409942 BFGS: 2281 09:56:06 1.635119 0.414227 BFGS: 2282 09:56:06 1.620761 0.418352 BFGS: 2283 09:56:07 1.606382 0.422316 BFGS: 2284 09:56:07 1.591972 0.426117 BFGS: 2285 09:56:07 1.577525 0.429755 BFGS: 2286 09:56:07 1.563031 0.433227 BFGS: 2287 09:56:07 1.548485 0.436534 BFGS: 2288 09:56:08 1.533879 0.439672 BFGS: 2289 09:56:08 1.519209 0.442641 BFGS: 2290 09:56:08 1.504467 0.445438 BFGS: 2291 09:56:08 1.489651 0.448063 BFGS: 2292 09:56:08 1.474756 0.450513 BFGS: 2293 09:56:08 1.459777 0.452787 BFGS: 2294 09:56:09 1.444713 0.454883 BFGS: 2295 09:56:09 1.429560 0.456799 BFGS: 2296 09:56:09 1.414317 0.458534 BFGS: 2297 09:56:09 1.398982 0.460086 BFGS: 2298 09:56:09 1.383559 0.461454 BFGS: 2299 09:56:09 1.368069 0.462633 BFGS: 2300 09:56:10 1.352509 0.463625 BFGS: 2301 09:56:10 1.336876 0.464427 BFGS: 2302 09:56:10 1.321167 0.465040 BFGS: 2303 09:56:10 1.305381 0.465464 BFGS: 2304 09:56:10 1.289514 0.465697 BFGS: 2305 09:56:11 1.273566 0.465740 BFGS: 2306 09:56:11 1.257534 0.465591 BFGS: 2307 09:56:11 1.241419 0.465256 BFGS: 2308 09:56:11 1.225228 0.464742 BFGS: 2309 09:56:11 1.208971 0.464049 BFGS: 2310 09:56:11 1.192652 0.463176 BFGS: 2311 09:56:12 1.176279 0.462122 BFGS: 2312 09:56:12 1.159877 0.460888 BFGS: 2313 09:56:12 1.143453 0.459472 BFGS: 2314 09:56:12 1.127025 0.457873 BFGS: 2315 09:56:12 1.110589 0.456092 BFGS: 2316 09:56:13 1.094145 0.454128 BFGS: 2317 09:56:13 1.078412 0.451981 BFGS: 2318 09:56:13 1.068692 0.450225 BFGS: 2319 09:56:13 1.050910 0.444752 BFGS: 2320 09:56:13 1.036954 0.439934 BFGS: 2321 09:56:13 1.013864 0.429271 BFGS: 2322 09:56:14 0.993966 0.419150 BFGS: 2323 09:56:14 0.963116 0.399955 BFGS: 2324 09:56:14 0.938310 0.383044 BFGS: 2325 09:56:14 0.894294 0.346193 BFGS: 2326 09:56:14 0.867081 0.321422 BFGS: 2327 09:56:15 0.786417 0.371067 BFGS: 2328 09:56:15 0.768137 0.369586 BFGS: 2329 09:56:15 0.741348 0.355510 BFGS: 2330 09:56:15 0.718974 0.335118 BFGS: 2331 09:56:15 0.698374 0.311787 BFGS: 2332 09:56:15 0.678753 0.286250 BFGS: 2333 09:56:16 0.659753 0.258324 BFGS: 2334 09:56:16 0.641095 0.227143 BFGS: 2335 09:56:16 0.622343 0.190586 BFGS: 2336 09:56:16 0.602281 0.142295 BFGS: 2337 09:56:16 0.584016 0.138631 BFGS: 2338 09:56:17 0.565990 0.146790 BFGS: 2339 09:56:17 0.553367 0.154438 BFGS: 2340 09:56:17 0.542098 0.158893 BFGS: 2341 09:56:17 0.531468 0.161994 BFGS: 2342 09:56:17 0.521330 0.164724 BFGS: 2343 09:56:18 0.511577 0.167195 BFGS: 2344 09:56:18 0.502146 0.169483 BFGS: 2345 09:56:18 0.493005 0.171612 BFGS: 2346 09:56:18 0.484101 0.173594 BFGS: 2347 09:56:18 0.475442 0.175498 BFGS: 2348 09:56:18 0.467023 0.177355 BFGS: 2349 09:56:18 0.458836 0.179175 BFGS: 2350 09:56:18 0.450870 0.180963 BFGS: 2351 09:56:18 0.443115 0.182716 BFGS: 2352 09:56:18 0.435473 0.184450 BFGS: 2353 09:56:19 0.427941 0.186435 BFGS: 2354 09:56:19 0.420506 0.188562 BFGS: 2355 09:56:19 0.413160 0.190758 BFGS: 2356 09:56:19 0.405901 0.192974 BFGS: 2357 09:56:19 0.398725 0.195176 BFGS: 2358 09:56:19 0.391630 0.197339 BFGS: 2359 09:56:19 0.384615 0.199447 BFGS: 2360 09:56:19 0.377679 0.201486 BFGS: 2361 09:56:19 0.370821 0.203448 BFGS: 2362 09:56:20 0.364039 0.205325 BFGS: 2363 09:56:20 0.357334 0.207113 BFGS: 2364 09:56:20 0.350703 0.208807 BFGS: 2365 09:56:20 0.344147 0.210404 BFGS: 2366 09:56:20 0.337663 0.211903 BFGS: 2367 09:56:20 0.331253 0.213301 BFGS: 2368 09:56:20 0.324914 0.214596 BFGS: 2369 09:56:20 0.318647 0.215787 BFGS: 2370 09:56:20 0.312450 0.216873 BFGS: 2371 09:56:20 0.306323 0.217852 BFGS: 2372 09:56:21 0.300265 0.218723 BFGS: 2373 09:56:21 0.294276 0.219486 BFGS: 2374 09:56:21 0.288356 0.220127 BFGS: 2375 09:56:21 0.282523 0.220653 BFGS: 2376 09:56:21 0.276783 0.221061 BFGS: 2377 09:56:21 0.271125 0.221329 BFGS: 2378 09:56:21 0.265547 0.221450 BFGS: 2379 09:56:21 0.260048 0.221420 BFGS: 2380 09:56:21 0.254628 0.221236 BFGS: 2381 09:56:21 0.249286 0.220898 BFGS: 2382 09:56:22 0.244023 0.220403 BFGS: 2383 09:56:22 0.238839 0.219748 BFGS: 2384 09:56:22 0.233733 0.218934 BFGS: 2385 09:56:22 0.228705 0.217956 BFGS: 2386 09:56:22 0.223756 0.216814 BFGS: 2387 09:56:22 0.218884 0.215505 BFGS: 2388 09:56:22 0.214089 0.214028 BFGS: 2389 09:56:22 0.209371 0.212380 BFGS: 2390 09:56:22 0.204729 0.210560 BFGS: 2391 09:56:22 0.200150 0.208550 BFGS: 2392 09:56:22 0.195627 0.206313 BFGS: 2393 09:56:22 0.191164 0.203871 BFGS: 2394 09:56:22 0.186761 0.201238 BFGS: 2395 09:56:23 0.182421 0.198419 BFGS: 2396 09:56:23 0.178143 0.195418 BFGS: 2397 09:56:23 0.173930 0.192236 BFGS: 2398 09:56:23 0.169782 0.188872 BFGS: 2399 09:56:23 0.165699 0.185324 BFGS: 2400 09:56:23 0.161689 0.181622 BFGS: 2401 09:56:23 0.157752 0.177753 BFGS: 2402 09:56:23 0.153889 0.173707 BFGS: 2403 09:56:23 0.150099 0.169475 BFGS: 2404 09:56:23 0.146361 0.165047 BFGS: 2405 09:56:23 0.142694 0.160551 BFGS: 2406 09:56:23 0.139112 0.156019 BFGS: 2407 09:56:24 0.135613 0.151454 BFGS: 2408 09:56:24 0.132194 0.146861 BFGS: 2409 09:56:24 0.128855 0.142244 BFGS: 2410 09:56:24 0.125596 0.137607 BFGS: 2411 09:56:24 0.122413 0.132954 BFGS: 2412 09:56:24 0.119308 0.128286 BFGS: 2413 09:56:24 0.116279 0.123605 BFGS: 2414 09:56:24 0.113324 0.118914 BFGS: 2415 09:56:24 0.110444 0.114212 BFGS: 2416 09:56:24 0.107637 0.109503 BFGS: 2417 09:56:24 0.104901 0.104785 BFGS: 2418 09:56:24 0.102237 0.100061 BFGS: 2419 09:56:24 0.099643 0.095330 BFGS: 2420 09:56:25 0.097118 0.090595 BFGS: 2421 09:56:25 0.094662 0.085856 BFGS: 2422 09:56:25 0.092272 0.081114 BFGS: 2423 09:56:25 0.089943 0.076387 BFGS: 2424 09:56:25 0.087698 0.071807 BFGS: 2425 09:56:25 0.085527 0.070081 BFGS: 2426 09:56:25 0.083430 0.068949 BFGS: 2427 09:56:25 0.081403 0.067705 BFGS: 2428 09:56:25 0.079441 0.066381 BFGS: 2429 09:56:25 0.077543 0.064998 BFGS: 2430 09:56:25 0.075704 0.063574 BFGS: 2431 09:56:25 0.073921 0.062122 BFGS: 2432 09:56:25 0.072192 0.060651 BFGS: 2433 09:56:25 0.070514 0.059169 BFGS: 2434 09:56:26 0.068884 0.057680 BFGS: 2435 09:56:26 0.067300 0.056190 BFGS: 2436 09:56:26 0.065766 0.054703 BFGS: 2437 09:56:26 0.064278 0.053272 BFGS: 2438 09:56:26 0.062826 0.051847 BFGS: 2439 09:56:26 0.061410 0.050461 BFGS: 2440 09:56:26 0.060027 0.049099 BFGS: 2441 09:56:26 0.058673 0.047738 BFGS: 2442 09:56:26 0.057345 0.046370 BFGS: 2443 09:56:26 0.056040 0.045009 BFGS: 2444 09:56:26 0.054754 0.043662 BFGS: 2445 09:56:26 0.053486 0.042332 BFGS: 2446 09:56:26 0.052235 0.041020 BFGS: 2447 09:56:27 0.051000 0.039727 BFGS: 2448 09:56:27 0.049780 0.038451 BFGS: 2449 09:56:27 0.048574 0.037533 BFGS: 2450 09:56:27 0.047383 0.037257 BFGS: 2451 09:56:27 0.046205 0.036966 BFGS: 2452 09:56:27 0.045042 0.036951 BFGS: 2453 09:56:27 0.043891 0.037289 BFGS: 2454 09:56:27 0.042756 0.037612 BFGS: 2455 09:56:27 0.041637 0.037919 BFGS: 2456 09:56:27 0.040532 0.038208 BFGS: 2457 09:56:28 0.039442 0.038480 BFGS: 2458 09:56:28 0.038366 0.038734 BFGS: 2459 09:56:28 0.037304 0.038970 BFGS: 2460 09:56:28 0.036256 0.039188 BFGS: 2461 09:56:28 0.035222 0.039387 BFGS: 2462 09:56:29 0.034202 0.039566 BFGS: 2463 09:56:29 0.033195 0.039727 BFGS: 2464 09:56:29 0.032201 0.039869 BFGS: 2465 09:56:29 0.031222 0.039991 BFGS: 2466 09:56:29 0.030256 0.040093 BFGS: 2467 09:56:30 0.029303 0.040176 BFGS: 2468 09:56:30 0.028364 0.040467 BFGS: 2469 09:56:30 0.027439 0.041338 BFGS: 2470 09:56:30 0.026527 0.042181 BFGS: 2471 09:56:30 0.025629 0.042994 BFGS: 2472 09:56:30 0.024745 0.043779 BFGS: 2473 09:56:31 0.023875 0.044534 BFGS: 2474 09:56:31 0.023019 0.045260 BFGS: 2475 09:56:31 0.022177 0.045955 BFGS: 2476 09:56:31 0.021351 0.046621 BFGS: 2477 09:56:31 0.020590 0.047252 BFGS: 2478 09:56:31 0.019886 0.047815 BFGS: 2479 09:56:32 0.019230 0.048293 BFGS: 2480 09:56:32 0.018616 0.048664 BFGS: 2481 09:56:32 0.018034 0.048901 BFGS: 2482 09:56:32 0.017473 0.048947 BFGS: 2483 09:56:32 0.016922 0.048762 BFGS: 2484 09:56:33 0.016364 0.048300 BFGS: 2485 09:56:33 0.015781 0.047502 BFGS: 2486 09:56:33 0.015148 0.046289 BFGS: 2487 09:56:33 0.014441 0.045580 BFGS: 2488 09:56:33 0.013634 0.047855 BFGS: 2489 09:56:34 0.012724 0.049493 BFGS: 2490 09:56:34 0.011649 0.050128 BFGS: 2491 09:56:34 0.010321 0.049171 BFGS: 2492 09:56:34 0.008574 0.045040 BFGS: 2493 09:56:34 0.006905 0.037198 BFGS: 2494 09:56:34 0.005646 0.028640 BFGS: 2495 09:56:35 0.004579 0.030102 BFGS: 2496 09:56:35 0.003811 0.032799 BFGS: 2497 09:56:35 0.003371 0.030999 BFGS: 2498 09:56:35 0.002963 0.028844 BFGS: 2499 09:56:35 0.002626 0.026919 BFGS: 2500 09:56:36 0.002315 0.024940 BFGS: 2501 09:56:36 0.002025 0.023226 BFGS: 2502 09:56:36 0.001759 0.021539 BFGS: 2503 09:56:36 0.001516 0.019787 BFGS: 2504 09:56:36 0.001298 0.018053 BFGS: 2505 09:56:37 0.001102 0.016314 BFGS: 2506 09:56:37 0.000924 0.014536 BFGS: 2507 09:56:37 0.000767 0.013038 BFGS: 2508 09:56:37 0.000633 0.011539 BFGS: 2509 09:56:37 0.000520 0.010038 BFGS: 2510 09:56:38 0.000428 0.009223 BFGS: 2511 09:56:38 0.000353 0.010287 BFGS: 2512 09:56:38 0.000289 0.010986 BFGS: 2513 09:56:38 0.000236 0.011376 BFGS: 2514 09:56:38 0.000189 0.010479 BFGS: 2515 09:56:39 0.000147 0.009435 BFGS: 2516 09:56:39 0.000111 0.008278 BFGS: 2517 09:56:39 0.000079 0.007028 BFGS: 2518 09:56:39 0.000051 0.005699 BFGS: 2519 09:56:39 0.000029 0.004331 BFGS: 2520 09:56:40 0.000013 0.002942 BFGS: 2521 09:56:40 0.000004 0.001532 BFGS: 2522 09:56:40 0.000000 0.000098 BFGS: 2523 09:56:40 0.000000 0.000000 Minimization converged after 2523 steps. Maximum force component: 0.0 eV/Angstrom Maximum stress component: 0.0 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['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', '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', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[2.06450427e-32 0.00000000e+00 5.21257618e-32] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [7.70029004e-32 1.35006361e-01 7.90697163e-01] [0.00000000e+00 8.64993639e-01 7.90697163e-01] [3.64993639e-01 5.00000000e-01 2.90697163e-01] [6.35006361e-01 5.00000000e-01 2.90697163e-01] [5.00000000e-01 6.35006361e-01 7.09302837e-01] [5.00000000e-01 3.64993639e-01 7.09302837e-01] [1.35006361e-01 1.51573869e-31 2.09302837e-01] [8.64993639e-01 2.39985825e-32 2.09302837e-01] [0.00000000e+00 3.68551543e-01 6.37665724e-01] [5.67002582e-32 6.31448457e-01 6.37665724e-01] [1.31448457e-01 5.00000000e-01 1.37665724e-01] [8.68551543e-01 5.00000000e-01 1.37665724e-01] [5.00000000e-01 8.68551543e-01 8.62334276e-01] [5.00000000e-01 1.31448457e-01 8.62334276e-01] [3.68551543e-01 1.76676681e-32 3.62334276e-01] [6.31448457e-01 0.00000000e+00 3.62334276e-01] [7.55063608e-32 1.31936354e-01 2.90921990e-01] [1.29575220e-31 8.68063646e-01 2.90921990e-01] [3.68063646e-01 5.00000000e-01 7.90921990e-01] [6.31936354e-01 5.00000000e-01 7.90921990e-01] [5.00000000e-01 6.31936354e-01 2.09078010e-01] [5.00000000e-01 3.68063646e-01 2.09078010e-01] [1.31936354e-01 1.26618288e-32 7.09078010e-01] [8.68063646e-01 0.00000000e+00 7.09078010e-01] [1.79641859e-31 1.84308475e-01 5.25226911e-01] [6.11170027e-32 8.15691525e-01 5.25226911e-01] [3.15691525e-01 5.00000000e-01 2.52269106e-02] [6.84308475e-01 5.00000000e-01 2.52269106e-02] [5.00000000e-01 6.84308475e-01 9.74773089e-01] [5.00000000e-01 3.15691525e-01 9.74773089e-01] [1.84308475e-01 0.00000000e+00 4.74773089e-01] [8.15691525e-01 0.00000000e+00 4.74773089e-01] [5.30174351e-32 3.41010286e-01 8.99765694e-01] [4.88927426e-32 6.58989714e-01 8.99765694e-01] [1.58989714e-01 5.00000000e-01 3.99765694e-01] [8.41010286e-01 5.00000000e-01 3.99765694e-01] [5.00000000e-01 8.41010286e-01 6.00234306e-01] [5.00000000e-01 1.58989714e-01 6.00234306e-01] [3.41010286e-01 2.28207380e-33 1.00234306e-01] [6.58989714e-01 0.00000000e+00 1.00234306e-01] [3.64893814e-01 3.32875596e-01 3.81067351e-01] [6.35106186e-01 6.67124404e-01 3.81067351e-01] [1.67124404e-01 8.64893814e-01 8.81067351e-01] [8.32875596e-01 1.35106186e-01 8.81067351e-01] [1.35106186e-01 8.32875596e-01 1.18932649e-01] [8.64893814e-01 1.67124404e-01 1.18932649e-01] [3.32875596e-01 3.64893814e-01 6.18932649e-01] [6.67124404e-01 6.35106186e-01 6.18932649e-01] [1.35106186e-01 1.67124404e-01 1.18932649e-01] [8.64893814e-01 8.32875596e-01 1.18932649e-01] [3.32875596e-01 6.35106186e-01 6.18932649e-01] [6.67124404e-01 3.64893814e-01 6.18932649e-01] [3.64893814e-01 6.67124404e-01 3.81067351e-01] [6.35106186e-01 3.32875596e-01 3.81067351e-01] [1.67124404e-01 1.35106186e-01 8.81067351e-01] [8.32875596e-01 8.64893814e-01 8.81067351e-01] [3.51950561e-01 1.45127754e-01 7.13087913e-01] [6.48049439e-01 8.54872246e-01 7.13087913e-01] [3.54872246e-01 8.51950561e-01 2.13087913e-01] [6.45127754e-01 1.48049439e-01 2.13087913e-01] [1.48049439e-01 6.45127754e-01 7.86912087e-01] [8.51950561e-01 3.54872246e-01 7.86912087e-01] [1.45127754e-01 3.51950561e-01 2.86912087e-01] [8.54872246e-01 6.48049439e-01 2.86912087e-01] [1.48049439e-01 3.54872246e-01 7.86912087e-01] [8.51950561e-01 6.45127754e-01 7.86912087e-01] [1.45127754e-01 6.48049439e-01 2.86912087e-01] [8.54872246e-01 3.51950561e-01 2.86912087e-01] [3.51950561e-01 8.54872246e-01 7.13087913e-01] [6.48049439e-01 1.45127754e-01 7.13087913e-01] [3.54872246e-01 1.48049439e-01 2.13087913e-01] [6.45127754e-01 8.51950561e-01 2.13087913e-01] [3.18181840e-01 1.32371340e-01 9.99424691e-01] [6.81818160e-01 8.67628660e-01 9.99424691e-01] [3.67628660e-01 8.18181840e-01 4.99424691e-01] [6.32371340e-01 1.81818160e-01 4.99424691e-01] [1.81818160e-01 6.32371340e-01 5.00575309e-01] [8.18181840e-01 3.67628660e-01 5.00575309e-01] [1.32371340e-01 3.18181840e-01 5.75308730e-04] [8.67628660e-01 6.81818160e-01 5.75308730e-04] [1.81818160e-01 3.67628660e-01 5.00575309e-01] [8.18181840e-01 6.32371340e-01 5.00575309e-01] [1.32371340e-01 6.81818160e-01 5.75308730e-04] [8.67628660e-01 3.18181840e-01 5.75308730e-04] [3.18181840e-01 8.67628660e-01 9.99424691e-01] [6.81818160e-01 1.32371340e-01 9.99424691e-01] [3.67628660e-01 1.81818160e-01 4.99424691e-01] [6.32371340e-01 8.18181840e-01 4.99424691e-01] [1.36315850e-01 1.96569346e-01 3.86679854e-01] [8.63684150e-01 8.03430654e-01 3.86679854e-01] [3.03430654e-01 6.36315850e-01 8.86679854e-01] [6.96569346e-01 3.63684150e-01 8.86679854e-01] [3.63684150e-01 6.96569346e-01 1.13320146e-01] [6.36315850e-01 3.03430654e-01 1.13320146e-01] [1.96569346e-01 1.36315850e-01 6.13320146e-01] [8.03430654e-01 8.63684150e-01 6.13320146e-01] [3.63684150e-01 3.03430654e-01 1.13320146e-01] [6.36315850e-01 6.96569346e-01 1.13320146e-01] [1.96569346e-01 8.63684150e-01 6.13320146e-01] [8.03430654e-01 1.36315850e-01 6.13320146e-01] [1.36315850e-01 8.03430654e-01 3.86679854e-01] [8.63684150e-01 1.96569346e-01 3.86679854e-01] [3.03430654e-01 3.63684150e-01 8.86679854e-01] [6.96569346e-01 6.36315850e-01 8.86679854e-01]] cellpar = Cell([[20.929674889214738, -1.0930660874867531e-36, -6.767719954927817e-39], [1.1506600553960684e-37, 20.929674889214738, -1.24824703966423e-17], [-1.7424167745406248e-38, -3.032645591588101e-17, 47.028559652591966]]) forces = [[0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.] [0. 0. 0.]] stress = [0. 0. 0. 0. 0. 0.] energy per atom = 0.0 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0