element(s): ['Si'] AFLOW prototype label: A_mC164_15_e20f Parameter names: ['a', 'b/a', 'c/a', 'beta', 'y1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6', 'x7', 'y7', 'z7', 'x8', 'y8', 'z8', 'x9', 'y9', 'z9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12', 'x13', 'y13', 'z13', 'x14', 'y14', 'z14', 'x15', 'y15', 'z15', 'x16', 'y16', 'z16', 'x17', 'y17', 'z17', 'x18', 'y18', 'z18', 'x19', 'y19', 'z19', 'x20', 'y20', 'z20', 'x21', 'y21', 'z21'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['25.5153', '0.59626185', '0.38807304', '85.6678', '0.5018589', '0.68877825', '0.96352682', '0.39618647', '0.85290647', '0.066655781', '0.19885487', '0.85161909', '0.93394953', '0.32543919', '0.90872025', '0.95961914', '0.50215183', '0.39194115', '0.3160815', '0.19689941', '0.45947298', '0.2475486', '0.3176402', '0.2268061', '0.13306616', '0.35835738', '0.74433636', '0.76915545', '0.24636872', '0.32359862', '0.22635453', '0.12155393', '0.30617288', '0.092719903', '0.23378721', '0.44585184', '0.099109512', '0.39907312', '0.76670646', '0.88208696', '0.40378522', '0.46313645', '0.74291846', '0.18744694', '0.52487726', '0.65186183', '0.50503416', '0.39433722', '0.67549036', '0.32193311', '0.43434955', '0.610825', '0.50714113', '0.55091352', '0.89443078', '0.35966828', '0.33102234', '0.78459971', '0.3807846', '0.36635198', '0.90960313', '0.26587063', '0.36114403', '0.039715317', '0.39377295'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0.4981411 0.25 ] [0.31122175 0.96352682 0.60381353] [0.14709353 0.06665578 0.80114513] [0.14838091 0.93394953 0.67456081] [0.09127975 0.95961914 0.49784817] [0.60805885 0.3160815 0.80310059] [0.54052702 0.2475486 0.6823598 ] [0.7731939 0.13306616 0.64164262] [0.25566364 0.76915545 0.75363128] [0.67640138 0.22635453 0.87844607] [0.69382712 0.0927199 0.76621279] [0.55414816 0.09910951 0.60092688] [0.23329354 0.88208696 0.59621478] [0.53686355 0.74291846 0.81255306] [0.47512274 0.65186183 0.49496584] [0.60566278 0.67549036 0.67806689] [0.56565045 0.610825 0.49285887] [0.44908648 0.89443078 0.64033172] [0.66897766 0.78459971 0.6192154 ] [0.63364802 0.90960313 0.73412937] [0.63885597 0.03971532 0.60622705]] spacegroup = 15 cell = [[25.5153, 0, 0], [0, 15.2138, 0], [0.74797334784504, 0, 9.8735089563394]] ========================================= Step Time Energy fmax BFGS: 0 16:09:27 -1210.110194 9.3489 BFGS: 1 16:09:28 -1212.574146 9.3223 BFGS: 2 16:09:29 -1214.732893 9.2955 BFGS: 3 16:09:30 -1216.698876 9.2697 BFGS: 4 16:09:30 -1218.536434 9.2480 BFGS: 5 16:09:31 -1220.284825 9.2294 BFGS: 6 16:09:31 -1221.968086 9.2119 BFGS: 7 16:09:32 -1223.602253 9.1952 BFGS: 8 16:09:32 -1225.198313 9.1793 BFGS: 9 16:09:32 -1226.764068 9.1642 BFGS: 10 16:09:33 -1228.305324 9.1503 BFGS: 11 16:09:33 -1229.826322 9.1363 BFGS: 12 16:09:34 -1231.330292 9.1229 BFGS: 13 16:09:34 -1232.819850 9.1099 BFGS: 14 16:09:35 -1234.297111 9.0973 BFGS: 15 16:09:36 -1235.763698 9.0852 BFGS: 16 16:09:36 -1237.221146 9.0732 BFGS: 17 16:09:37 -1238.670418 9.0614 BFGS: 18 16:09:37 -1240.112480 9.0498 BFGS: 19 16:09:38 -1241.548160 9.0385 BFGS: 20 16:09:38 -1242.978176 9.0273 BFGS: 21 16:09:38 -1244.403261 9.0164 BFGS: 22 16:09:39 -1245.824081 9.0055 BFGS: 23 16:09:39 -1247.241130 8.9949 BFGS: 24 16:09:40 -1248.654762 8.9840 BFGS: 25 16:09:40 -1250.065263 8.9731 BFGS: 26 16:09:41 -1251.472735 8.9627 BFGS: 27 16:09:42 -1252.877402 8.9518 BFGS: 28 16:09:42 -1254.279563 8.9417 BFGS: 29 16:09:43 -1255.679638 8.9309 BFGS: 30 16:09:43 -1257.077766 8.9198 BFGS: 31 16:09:43 -1258.474394 8.9090 BFGS: 32 16:09:44 -1259.869805 8.8985 BFGS: 33 16:09:44 -1261.264147 8.8892 BFGS: 34 16:09:45 -1262.657798 8.8800 BFGS: 35 16:09:46 -1264.050991 8.8706 BFGS: 36 16:09:46 -1265.443907 8.8611 BFGS: 37 16:09:47 -1266.836801 8.8514 BFGS: 38 16:09:47 -1268.229931 8.8416 BFGS: 39 16:09:48 -1269.623541 8.8315 BFGS: 40 16:09:48 -1271.017706 8.8213 BFGS: 41 16:09:49 -1272.412525 8.8108 BFGS: 42 16:09:49 -1273.808022 8.8002 BFGS: 43 16:09:49 -1275.204155 8.7892 BFGS: 44 16:09:50 -1276.600873 8.7790 BFGS: 45 16:09:50 -1277.997282 8.7677 BFGS: 46 16:09:50 -1279.393366 8.7561 BFGS: 47 16:09:51 -1280.788998 8.7442 BFGS: 48 16:09:51 -1282.184055 8.7322 BFGS: 49 16:09:52 -1283.578411 8.7200 BFGS: 50 16:09:52 -1284.971938 8.7075 BFGS: 51 16:09:53 -1286.364510 8.6949 BFGS: 52 16:09:54 -1287.756006 8.6821 BFGS: 53 16:09:54 -1289.146308 8.6692 BFGS: 54 16:09:55 -1290.535306 8.6561 BFGS: 55 16:09:55 -1291.922907 8.6433 BFGS: 56 16:09:56 -1293.308957 8.6300 BFGS: 57 16:09:56 -1294.693433 8.6166 BFGS: 58 16:09:57 -1296.076260 8.6031 BFGS: 59 16:09:58 -1297.457424 8.5896 BFGS: 60 16:09:58 -1298.837163 8.5767 BFGS: 61 16:09:58 -1300.215133 8.5632 BFGS: 62 16:09:59 -1301.591290 8.5496 BFGS: 63 16:10:00 -1302.965662 8.5360 BFGS: 64 16:10:01 -1304.338266 8.5224 BFGS: 65 16:10:01 -1305.709155 8.5096 BFGS: 66 16:10:02 -1307.078241 8.4962 BFGS: 67 16:10:02 -1308.446010 8.4827 BFGS: 68 16:10:03 -1309.812356 8.4693 BFGS: 69 16:10:04 -1311.177413 8.4559 BFGS: 70 16:10:04 -1312.541063 8.4425 BFGS: 71 16:10:05 -1313.903418 8.4292 BFGS: 72 16:10:05 -1315.264605 8.4160 BFGS: 73 16:10:06 -1316.624864 8.4029 BFGS: 74 16:10:06 -1317.984188 8.3899 BFGS: 75 16:10:07 -1319.342797 8.3776 BFGS: 76 16:10:07 -1320.700785 8.3649 BFGS: 77 16:10:08 -1322.058455 8.3523 BFGS: 78 16:10:09 -1323.415938 8.3396 BFGS: 79 16:10:09 -1324.773365 8.3279 BFGS: 80 16:10:10 -1326.130816 8.3153 BFGS: 81 16:10:10 -1327.488483 8.3034 BFGS: 82 16:10:11 -1328.846694 8.2910 BFGS: 83 16:10:11 -1330.205202 8.2787 BFGS: 84 16:10:12 -1331.564094 8.2664 BFGS: 85 16:10:13 -1332.923429 8.2541 BFGS: 86 16:10:13 -1334.283224 8.2418 BFGS: 87 16:10:14 -1335.643450 8.2294 BFGS: 88 16:10:14 -1337.005137 8.2171 BFGS: 89 16:10:15 -1338.371172 8.2048 BFGS: 90 16:10:15 -1339.745805 8.1939 BFGS: 91 16:10:15 -1341.134790 8.1839 BFGS: 92 16:10:16 -1342.546254 8.1746 BFGS: 93 16:10:16 -1343.993485 8.1687 BFGS: 94 16:10:16 -1345.492150 8.1651 BFGS: 95 16:10:16 -1347.046139 8.1652 BFGS: 96 16:10:16 -1348.636883 8.1666 BFGS: 97 16:10:16 -1350.254876 8.1694 BFGS: 98 16:10:16 -1351.900550 8.1737 BFGS: 99 16:10:16 -1353.575101 8.1781 BFGS: 100 16:10:17 -1355.281211 8.1828 BFGS: 101 16:10:17 -1357.023658 8.1871 BFGS: 102 16:10:17 -1358.801613 8.1937 BFGS: 103 16:10:17 -1360.608227 8.1985 BFGS: 104 16:10:17 -1362.428343 8.2025 BFGS: 105 16:10:17 -1364.230707 8.2023 BFGS: 106 16:10:17 -1365.920499 8.1962 BFGS: 107 16:10:18 -1367.495463 8.1866 BFGS: 108 16:10:18 -1368.990863 8.1730 BFGS: 109 16:10:18 -1370.433572 8.1579 BFGS: 110 16:10:19 -1371.841741 8.1419 BFGS: 111 16:10:19 -1373.226583 8.1253 BFGS: 112 16:10:19 -1374.595608 8.1093 BFGS: 113 16:10:20 -1375.953033 8.0924 BFGS: 114 16:10:20 -1377.302201 8.0750 BFGS: 115 16:10:20 -1378.644960 8.0575 BFGS: 116 16:10:21 -1379.982044 8.0400 BFGS: 117 16:10:21 -1381.314736 8.0224 BFGS: 118 16:10:21 -1382.643927 8.0048 BFGS: 119 16:10:22 -1383.970255 7.9878 BFGS: 120 16:10:22 -1385.294444 7.9707 BFGS: 121 16:10:22 -1386.616652 7.9537 BFGS: 122 16:10:22 -1387.937155 7.9360 BFGS: 123 16:10:23 -1389.255851 7.9182 BFGS: 124 16:10:23 -1390.572926 7.9003 BFGS: 125 16:10:23 -1391.888531 7.8830 BFGS: 126 16:10:24 -1393.203090 7.8651 BFGS: 127 16:10:24 -1394.516000 7.8475 BFGS: 128 16:10:25 -1395.828231 7.8298 BFGS: 129 16:10:25 -1397.139247 7.8121 BFGS: 130 16:10:26 -1398.448394 7.7944 BFGS: 131 16:10:26 -1399.756961 7.7762 BFGS: 132 16:10:26 -1401.064078 7.7578 BFGS: 133 16:10:27 -1402.369747 7.7392 BFGS: 134 16:10:27 -1403.673498 7.7206 BFGS: 135 16:10:27 -1404.975450 7.7027 BFGS: 136 16:10:27 -1406.275380 7.6846 BFGS: 137 16:10:27 -1407.574854 7.6659 BFGS: 138 16:10:27 -1408.872490 7.6473 BFGS: 139 16:10:28 -1410.167424 7.6285 BFGS: 140 16:10:28 -1411.461239 7.6094 BFGS: 141 16:10:28 -1412.753614 7.5902 BFGS: 142 16:10:28 -1414.044672 7.5710 BFGS: 143 16:10:28 -1415.335419 7.5519 BFGS: 144 16:10:28 -1416.624576 7.5326 BFGS: 145 16:10:28 -1417.912518 7.5135 BFGS: 146 16:10:29 -1419.199825 7.4953 BFGS: 147 16:10:29 -1420.486873 7.4757 BFGS: 148 16:10:30 -1421.772341 7.4560 BFGS: 149 16:10:31 -1423.056764 7.4362 BFGS: 150 16:10:31 -1424.340370 7.4163 BFGS: 151 16:10:32 -1425.623325 7.3965 BFGS: 152 16:10:32 -1426.905567 7.3770 BFGS: 153 16:10:32 -1428.187805 7.3573 BFGS: 154 16:10:33 -1429.469223 7.3371 BFGS: 155 16:10:33 -1430.750997 7.3168 BFGS: 156 16:10:33 -1432.032339 7.2965 BFGS: 157 16:10:34 -1433.313655 7.2763 BFGS: 158 16:10:34 -1434.594860 7.2560 BFGS: 159 16:10:35 -1435.876563 7.2357 BFGS: 160 16:10:35 -1437.158404 7.2153 BFGS: 161 16:10:35 -1438.440170 7.1949 BFGS: 162 16:10:36 -1439.722080 7.1743 BFGS: 163 16:10:36 -1441.004299 7.1538 BFGS: 164 16:10:37 -1442.286739 7.1331 BFGS: 165 16:10:37 -1443.569336 7.1125 BFGS: 166 16:10:37 -1444.851398 7.0917 BFGS: 167 16:10:38 -1446.134397 7.0711 BFGS: 168 16:10:38 -1447.417099 7.0501 BFGS: 169 16:10:38 -1448.700989 7.0291 BFGS: 170 16:10:38 -1449.985498 7.0082 BFGS: 171 16:10:39 -1451.271858 6.9933 BFGS: 172 16:10:39 -1452.558403 6.9804 BFGS: 173 16:10:40 -1453.847172 6.9666 BFGS: 174 16:10:40 -1455.135990 6.9530 BFGS: 175 16:10:40 -1456.426854 6.9392 BFGS: 176 16:10:41 -1457.719191 6.9256 BFGS: 177 16:10:41 -1459.013354 6.9119 BFGS: 178 16:10:41 -1460.309306 6.8984 BFGS: 179 16:10:42 -1461.607627 6.8853 BFGS: 180 16:10:42 -1462.908255 6.8725 BFGS: 181 16:10:42 -1464.212530 6.8593 BFGS: 182 16:10:43 -1465.519544 6.8460 BFGS: 183 16:10:43 -1466.830335 6.8329 BFGS: 184 16:10:43 -1468.144106 6.8199 BFGS: 185 16:10:44 -1469.461850 6.8084 BFGS: 186 16:10:44 -1470.785447 6.7958 BFGS: 187 16:10:44 -1472.112902 6.7839 BFGS: 188 16:10:44 -1473.446984 6.7735 BFGS: 189 16:10:44 -1474.787232 6.7621 BFGS: 190 16:10:45 -1476.134377 6.7507 BFGS: 191 16:10:45 -1477.488978 6.7399 BFGS: 192 16:10:45 -1478.852712 6.7288 BFGS: 193 16:10:45 -1480.224821 6.7182 BFGS: 194 16:10:46 -1481.608105 6.7087 BFGS: 195 16:10:46 -1483.002704 6.7000 BFGS: 196 16:10:46 -1484.411354 6.6922 BFGS: 197 16:10:46 -1485.834028 6.6917 BFGS: 198 16:10:47 -1487.274851 6.6930 BFGS: 199 16:10:47 -1488.733908 6.6945 BFGS: 200 16:10:48 -1490.215938 6.6988 BFGS: 201 16:10:48 -1491.721153 6.7040 BFGS: 202 16:10:49 -1493.255387 6.7104 BFGS: 203 16:10:49 -1494.818483 6.7181 BFGS: 204 16:10:50 -1496.418419 6.7296 BFGS: 205 16:10:50 -1498.054866 6.7414 BFGS: 206 16:10:51 -1499.736351 6.7565 BFGS: 207 16:10:51 -1501.462267 6.7734 BFGS: 208 16:10:52 -1503.241578 6.7935 BFGS: 209 16:10:52 -1505.072645 6.8163 BFGS: 210 16:10:53 -1506.964244 6.8424 BFGS: 211 16:10:53 -1508.909801 6.8703 BFGS: 212 16:10:54 -1510.921348 6.9032 BFGS: 213 16:10:54 -1512.986525 6.9365 BFGS: 214 16:10:54 -1515.118372 6.9741 BFGS: 215 16:10:55 -1517.302253 7.0102 BFGS: 216 16:10:56 -1519.553512 7.0526 BFGS: 217 16:10:57 -1521.850039 7.0940 BFGS: 218 16:10:58 -1524.218593 7.1418 BFGS: 219 16:10:58 -1526.623293 7.1869 BFGS: 220 16:10:59 -1529.113634 7.2417 BFGS: 221 16:10:59 -1531.603553 7.2870 BFGS: 222 16:11:00 -1533.764641 7.3006 BFGS: 223 16:11:01 -1536.414249 7.3617 BFGS: 224 16:11:01 -1539.023278 7.4164 BFGS: 225 16:11:02 -1541.755343 7.4802 BFGS: 226 16:11:02 -1544.516682 7.5428 BFGS: 227 16:11:03 -1547.374036 7.6243 BFGS: 228 16:11:04 -1550.257810 7.7089 BFGS: 229 16:11:04 -1553.226629 7.8028 BFGS: 230 16:11:04 -1556.199036 7.8906 BFGS: 231 16:11:05 -1559.265521 7.9900 BFGS: 232 16:11:05 -1562.281800 8.0792 BFGS: 233 16:11:06 -1565.395101 8.1823 BFGS: 234 16:11:06 -1568.490896 8.2807 BFGS: 235 16:11:07 -1571.580209 8.3804 BFGS: 236 16:11:07 -1574.372788 8.4812 BFGS: 237 16:11:08 -1577.559386 8.5636 BFGS: 238 16:11:08 -1580.425744 8.6349 BFGS: 239 16:11:08 -1583.251891 8.7025 BFGS: 240 16:11:09 -1586.058890 8.7689 BFGS: 241 16:11:09 -1588.842979 8.8346 BFGS: 242 16:11:10 -1591.599985 8.8977 BFGS: 243 16:11:10 -1594.324088 8.9593 BFGS: 244 16:11:10 -1597.014039 9.0187 BFGS: 245 16:11:11 -1599.670032 9.0774 BFGS: 246 16:11:11 -1602.292169 9.1330 BFGS: 247 16:11:11 -1604.880872 9.1882 BFGS: 248 16:11:12 -1607.438627 9.2415 BFGS: 249 16:11:12 -1609.965359 9.2924 BFGS: 250 16:11:12 -1612.465231 9.3434 BFGS: 251 16:11:12 -1614.940232 9.3919 BFGS: 252 16:11:13 -1617.390812 9.4394 BFGS: 253 16:11:13 -1619.818965 9.4868 BFGS: 254 16:11:13 -1622.225236 9.5331 BFGS: 255 16:11:13 -1624.611907 9.5781 BFGS: 256 16:11:14 -1626.980086 9.6223 BFGS: 257 16:11:14 -1629.331672 9.6659 BFGS: 258 16:11:14 -1631.669464 9.7107 BFGS: 259 16:11:14 -1633.991857 9.7548 BFGS: 260 16:11:14 -1636.301956 9.7982 BFGS: 261 16:11:15 -1638.600536 9.8408 BFGS: 262 16:11:15 -1640.888693 9.8833 BFGS: 263 16:11:15 -1643.167898 9.9243 BFGS: 264 16:11:16 -1645.440232 9.9658 BFGS: 265 16:11:16 -1647.705772 10.0064 BFGS: 266 16:11:16 -1649.967490 10.0469 BFGS: 267 16:11:17 -1652.224025 10.0876 BFGS: 268 16:11:17 -1654.479209 10.1279 BFGS: 269 16:11:17 -1656.730112 10.1676 BFGS: 270 16:11:17 -1658.981171 10.2066 BFGS: 271 16:11:18 -1661.229639 10.2453 BFGS: 272 16:11:18 -1663.477835 10.2838 BFGS: 273 16:11:18 -1665.724993 10.3223 BFGS: 274 16:11:18 -1667.971432 10.3599 BFGS: 275 16:11:18 -1670.216955 10.3975 BFGS: 276 16:11:19 -1672.462043 10.4341 BFGS: 277 16:11:19 -1674.706671 10.4697 BFGS: 278 16:11:19 -1676.951036 10.5051 BFGS: 279 16:11:19 -1679.194257 10.5391 BFGS: 280 16:11:20 -1681.435464 10.5729 BFGS: 281 16:11:20 -1683.673812 10.6059 BFGS: 282 16:11:20 -1685.908836 10.6378 BFGS: 283 16:11:20 -1688.139844 10.6691 BFGS: 284 16:11:21 -1690.367259 10.6993 BFGS: 285 16:11:21 -1692.590391 10.7270 BFGS: 286 16:11:21 -1694.811353 10.7556 BFGS: 287 16:11:21 -1697.028229 10.7827 BFGS: 288 16:11:22 -1699.241047 10.8097 BFGS: 289 16:11:22 -1701.449296 10.8349 BFGS: 290 16:11:22 -1703.654190 10.8594 BFGS: 291 16:11:22 -1705.854764 10.8831 BFGS: 292 16:11:23 -1708.051825 10.9053 BFGS: 293 16:11:23 -1710.246389 10.9271 BFGS: 294 16:11:23 -1712.437361 10.9467 BFGS: 295 16:11:23 -1714.625772 10.9655 BFGS: 296 16:11:23 -1716.812093 10.9832 BFGS: 297 16:11:24 -1718.996738 11.0001 BFGS: 298 16:11:24 -1721.178359 11.0162 BFGS: 299 16:11:24 -1723.356790 11.0309 BFGS: 300 16:11:24 -1725.532857 11.0439 BFGS: 301 16:11:25 -1727.705601 11.0559 BFGS: 302 16:11:25 -1729.875307 11.0664 BFGS: 303 16:11:25 -1732.041192 11.0748 BFGS: 304 16:11:25 -1734.204212 11.0830 BFGS: 305 16:11:26 -1736.362967 11.0908 BFGS: 306 16:11:26 -1738.516704 11.0962 BFGS: 307 16:11:26 -1740.665101 11.1009 BFGS: 308 16:11:26 -1742.808395 11.1046 BFGS: 309 16:11:27 -1744.945507 11.1065 BFGS: 310 16:11:27 -1747.077191 11.1071 BFGS: 311 16:11:27 -1749.203642 11.1071 BFGS: 312 16:11:27 -1751.322953 11.1055 BFGS: 313 16:11:27 -1753.435780 11.1026 BFGS: 314 16:11:28 -1755.541566 11.0987 BFGS: 315 16:11:28 -1757.639468 11.0931 BFGS: 316 16:11:28 -1759.730523 11.0863 BFGS: 317 16:11:28 -1761.815011 11.0788 BFGS: 318 16:11:29 -1763.893385 11.0709 BFGS: 319 16:11:29 -1765.966068 11.0608 BFGS: 320 16:11:29 -1768.032998 11.0502 BFGS: 321 16:11:29 -1770.094777 11.0391 BFGS: 322 16:11:30 -1772.150502 11.0261 BFGS: 323 16:11:30 -1774.202768 11.0135 BFGS: 324 16:11:30 -1776.250236 10.9998 BFGS: 325 16:11:30 -1778.293293 10.9847 BFGS: 326 16:11:31 -1780.331394 10.9681 BFGS: 327 16:11:31 -1782.366124 10.9518 BFGS: 328 16:11:31 -1784.396474 10.9347 BFGS: 329 16:11:31 -1786.423155 10.9155 BFGS: 330 16:11:32 -1788.445777 10.8953 BFGS: 331 16:11:32 -1790.465605 10.8737 BFGS: 332 16:11:32 -1792.481698 10.8525 BFGS: 333 16:11:32 -1794.495261 10.8290 BFGS: 334 16:11:33 -1796.505284 10.8065 BFGS: 335 16:11:33 -1798.513163 10.7816 BFGS: 336 16:11:33 -1800.516971 10.7568 BFGS: 337 16:11:33 -1802.518744 10.7297 BFGS: 338 16:11:34 -1804.517061 10.7031 BFGS: 339 16:11:34 -1806.513243 10.6747 BFGS: 340 16:11:34 -1808.506406 10.6471 BFGS: 341 16:11:34 -1810.496954 10.6177 BFGS: 342 16:11:34 -1812.485249 10.5879 BFGS: 343 16:11:35 -1814.470061 10.5573 BFGS: 344 16:11:35 -1816.452968 10.5254 BFGS: 345 16:11:35 -1818.434000 10.4932 BFGS: 346 16:11:35 -1820.412136 10.5032 BFGS: 347 16:11:35 -1822.387334 10.5181 BFGS: 348 16:11:35 -1824.359741 10.5328 BFGS: 349 16:11:35 -1826.329225 10.5480 BFGS: 350 16:11:36 -1828.296407 10.5631 BFGS: 351 16:11:36 -1830.261023 10.5786 BFGS: 352 16:11:36 -1832.223400 10.5946 BFGS: 353 16:11:36 -1834.183925 10.6119 BFGS: 354 16:11:36 -1836.142228 10.6276 BFGS: 355 16:11:36 -1838.098346 10.6431 BFGS: 356 16:11:36 -1840.052792 10.6592 BFGS: 357 16:11:36 -1842.005440 10.6749 BFGS: 358 16:11:36 -1843.956332 10.6915 BFGS: 359 16:11:37 -1845.905351 10.7093 BFGS: 360 16:11:37 -1847.852281 10.7255 BFGS: 361 16:11:37 -1849.797661 10.7412 BFGS: 362 16:11:37 -1851.741119 10.7569 BFGS: 363 16:11:37 -1853.682518 10.7731 BFGS: 364 16:11:37 -1855.621843 10.7895 BFGS: 365 16:11:37 -1857.559251 10.8047 BFGS: 366 16:11:37 -1859.494295 10.8207 BFGS: 367 16:11:37 -1861.427305 10.8358 BFGS: 368 16:11:38 -1863.357991 10.8514 BFGS: 369 16:11:38 -1865.285911 10.8662 BFGS: 370 16:11:38 -1867.211465 10.8805 BFGS: 371 16:11:38 -1869.134589 10.8957 BFGS: 372 16:11:38 -1871.055709 10.9100 BFGS: 373 16:11:38 -1872.974415 10.9239 BFGS: 374 16:11:38 -1874.891056 10.9389 BFGS: 375 16:11:38 -1876.805941 10.9523 BFGS: 376 16:11:38 -1878.718988 10.9668 BFGS: 377 16:11:39 -1880.630306 10.9798 BFGS: 378 16:11:39 -1882.539849 10.9935 BFGS: 379 16:11:39 -1884.447162 11.0056 BFGS: 380 16:11:39 -1886.352759 11.0184 BFGS: 381 16:11:39 -1888.256971 11.0301 BFGS: 382 16:11:39 -1890.159488 11.0415 BFGS: 383 16:11:39 -1892.060645 11.0528 BFGS: 384 16:11:39 -1893.960467 11.0647 BFGS: 385 16:11:40 -1895.859177 11.0750 BFGS: 386 16:11:40 -1897.757043 11.0852 BFGS: 387 16:11:40 -1899.653685 11.0947 BFGS: 388 16:11:40 -1901.549613 11.1039 BFGS: 389 16:11:40 -1903.444393 11.1121 BFGS: 390 16:11:40 -1905.338631 11.1540 BFGS: 391 16:11:40 -1907.232279 11.2085 BFGS: 392 16:11:40 -1909.125334 11.2635 BFGS: 393 16:11:41 -1911.019168 11.3154 BFGS: 394 16:11:41 -1912.911405 11.3691 BFGS: 395 16:11:41 -1914.803418 11.4198 BFGS: 396 16:11:41 -1916.694756 11.4714 BFGS: 397 16:11:42 -1918.585888 11.5201 BFGS: 398 16:11:42 -1920.476679 11.5713 BFGS: 399 16:11:42 -1922.367391 11.6213 BFGS: 400 16:11:42 -1924.257318 11.6718 BFGS: 401 16:11:42 -1926.146185 11.7203 BFGS: 402 16:11:43 -1928.034586 11.7720 BFGS: 403 16:11:43 -1929.921832 11.8187 BFGS: 404 16:11:43 -1931.807884 11.8680 BFGS: 405 16:11:43 -1933.692842 11.9127 BFGS: 406 16:11:44 -1935.576971 11.9602 BFGS: 407 16:11:44 -1937.459694 12.0049 BFGS: 408 16:11:44 -1939.340993 12.0506 BFGS: 409 16:11:44 -1941.220638 12.0943 BFGS: 410 16:11:44 -1943.098984 12.1381 BFGS: 411 16:11:45 -1944.976111 12.1813 BFGS: 412 16:11:45 -1946.851842 12.2235 BFGS: 413 16:11:45 -1948.726420 12.2668 BFGS: 414 16:11:45 -1950.598827 12.3071 BFGS: 415 16:11:46 -1952.468858 12.3479 BFGS: 416 16:11:46 -1954.336295 12.3862 BFGS: 417 16:11:46 -1956.202386 12.4265 BFGS: 418 16:11:46 -1958.065716 12.4629 BFGS: 419 16:11:46 -1959.928308 12.5047 BFGS: 420 16:11:47 -1961.788151 12.5398 BFGS: 421 16:11:47 -1963.646484 12.5773 BFGS: 422 16:11:47 -1965.502644 12.6135 BFGS: 423 16:11:47 -1967.357385 12.6492 BFGS: 424 16:11:47 -1969.210917 12.6851 BFGS: 425 16:11:47 -1971.062843 12.7188 BFGS: 426 16:11:48 -1972.913975 12.7545 BFGS: 427 16:11:48 -1974.763774 12.7870 BFGS: 428 16:11:48 -1976.613175 12.8206 BFGS: 429 16:11:48 -1978.461475 12.8531 BFGS: 430 16:11:48 -1980.309740 12.8853 BFGS: 431 16:11:48 -1982.156905 12.9171 BFGS: 432 16:11:49 -1984.003468 12.9471 BFGS: 433 16:11:49 -1985.849655 12.9784 BFGS: 434 16:11:49 -1987.695534 13.0091 BFGS: 435 16:11:49 -1989.540487 13.0388 BFGS: 436 16:11:49 -1991.384779 13.0694 BFGS: 437 16:11:49 -1993.228422 13.0980 BFGS: 438 16:11:50 -1995.072234 13.1279 BFGS: 439 16:11:50 -1996.914604 13.1552 BFGS: 440 16:11:50 -1998.757306 13.1851 BFGS: 441 16:11:50 -2000.599529 13.2127 BFGS: 442 16:11:50 -2002.441634 13.2405 BFGS: 443 16:11:50 -2004.282856 13.2687 BFGS: 444 16:11:50 -2006.123453 13.2940 BFGS: 445 16:11:51 -2007.963032 13.3226 BFGS: 446 16:11:51 -2009.802217 13.3475 BFGS: 447 16:11:51 -2011.641476 13.3753 BFGS: 448 16:11:51 -2013.479444 13.4007 BFGS: 449 16:11:51 -2015.317946 13.4244 BFGS: 450 16:11:51 -2017.155556 13.4504 BFGS: 451 16:11:51 -2018.993304 13.4724 BFGS: 452 16:11:51 -2020.830455 13.4994 BFGS: 453 16:11:51 -2022.667475 13.5210 BFGS: 454 16:11:52 -2024.504440 13.5455 BFGS: 455 16:11:52 -2026.341318 13.5669 BFGS: 456 16:11:52 -2028.177730 13.5895 BFGS: 457 16:11:52 -2030.014362 13.6104 BFGS: 458 16:11:52 -2031.852402 13.6330 BFGS: 459 16:11:52 -2033.690586 13.6524 BFGS: 460 16:11:52 -2035.528482 13.6732 BFGS: 461 16:11:52 -2037.366915 13.6927 BFGS: 462 16:11:53 -2039.205300 13.7126 BFGS: 463 16:11:53 -2041.044042 13.7313 BFGS: 464 16:11:53 -2042.882656 13.7498 BFGS: 465 16:11:54 -2044.721050 13.7698 BFGS: 466 16:11:54 -2046.559763 13.7857 BFGS: 467 16:11:54 -2048.397571 13.8065 BFGS: 468 16:11:54 -2050.236057 13.8209 BFGS: 469 16:11:54 -2052.073689 13.8428 BFGS: 470 16:11:55 -2053.911672 13.8557 BFGS: 471 16:11:55 -2055.747802 13.8762 BFGS: 472 16:11:55 -2057.584301 13.8899 BFGS: 473 16:11:55 -2059.419316 13.9089 BFGS: 474 16:11:55 -2061.254592 13.9245 BFGS: 475 16:11:55 -2063.086297 13.9395 BFGS: 476 16:11:56 -2064.918910 13.9578 BFGS: 477 16:11:56 -2066.746890 13.9699 BFGS: 478 16:11:56 -2068.576356 13.9900 BFGS: 479 16:11:56 -2070.400503 14.0007 BFGS: 480 16:11:56 -2072.225372 14.0198 BFGS: 481 16:11:56 -2074.045878 14.0926 BFGS: 482 16:11:57 -2075.868211 14.2658 BFGS: 483 16:11:57 -2077.686152 14.4191 BFGS: 484 16:11:57 -2079.504099 14.6068 BFGS: 485 16:11:57 -2081.317635 14.7404 BFGS: 486 16:11:57 -2083.131436 14.9502 BFGS: 487 16:11:57 -2084.941741 15.0686 BFGS: 488 16:11:57 -2086.752327 15.2788 BFGS: 489 16:11:58 -2088.561375 15.4143 BFGS: 490 16:11:58 -2090.370062 15.6017 BFGS: 491 16:11:58 -2092.178693 15.7541 BFGS: 492 16:11:58 -2093.986021 15.9274 BFGS: 493 16:11:58 -2095.793274 16.0925 BFGS: 494 16:11:58 -2097.600057 16.2577 BFGS: 495 16:11:58 -2099.399994 16.4235 BFGS: 496 16:11:58 -2101.191341 16.5900 BFGS: 497 16:11:58 -2102.975395 16.7560 BFGS: 498 16:11:59 -2104.749936 16.9212 BFGS: 499 16:11:59 -2106.516122 17.0906 BFGS: 500 16:11:59 -2108.272024 17.2513 BFGS: 501 16:11:59 -2110.022396 17.4257 BFGS: 502 16:11:59 -2111.763980 17.5814 BFGS: 503 16:11:59 -2113.500797 17.7606 BFGS: 504 16:11:59 -2115.232478 17.9149 BFGS: 505 16:11:59 -2116.959581 18.0920 BFGS: 506 16:11:59 -2118.686185 18.2470 BFGS: 507 16:11:59 -2120.407402 18.4199 BFGS: 508 16:11:59 -2122.131602 18.5792 BFGS: 509 16:12:00 -2123.852336 18.7453 BFGS: 510 16:12:00 -2125.575697 18.9094 BFGS: 511 16:12:00 -2127.298001 19.0709 BFGS: 512 16:12:00 -2129.021968 19.2353 BFGS: 513 16:12:00 -2130.745206 19.3978 BFGS: 514 16:12:00 -2132.468718 19.5593 BFGS: 515 16:12:00 -2134.191840 19.7232 BFGS: 516 16:12:00 -2135.914803 19.8816 BFGS: 517 16:12:00 -2137.636188 20.0443 BFGS: 518 16:12:00 -2139.357540 20.2024 BFGS: 519 16:12:00 -2141.077524 20.3642 BFGS: 520 16:12:01 -2142.797842 20.5207 BFGS: 521 16:12:01 -2144.514785 20.6788 BFGS: 522 16:12:01 -2146.230737 20.8374 BFGS: 523 16:12:01 -2147.943329 20.9925 BFGS: 524 16:12:01 -2149.654683 21.1482 BFGS: 525 16:12:01 -2151.360732 21.2966 BFGS: 526 16:12:01 -2153.065453 21.4544 BFGS: 527 16:12:01 -2154.764969 21.5958 BFGS: 528 16:12:01 -2156.463539 21.7527 BFGS: 529 16:12:01 -2158.156918 21.8906 BFGS: 530 16:12:02 -2159.849137 22.0449 BFGS: 531 16:12:02 -2161.538245 22.1809 BFGS: 532 16:12:02 -2163.225744 22.3305 BFGS: 533 16:12:02 -2164.911024 22.4649 BFGS: 534 16:12:02 -2166.594478 22.6098 BFGS: 535 16:12:02 -2168.276541 22.7429 BFGS: 536 16:12:02 -2169.957502 22.8847 BFGS: 537 16:12:02 -2171.637460 23.0137 BFGS: 538 16:12:02 -2173.316946 23.1535 BFGS: 539 16:12:02 -2174.995180 23.2786 BFGS: 540 16:12:02 -2176.673775 23.4161 BFGS: 541 16:12:03 -2178.350222 23.5357 BFGS: 542 16:12:03 -2180.027877 23.6750 BFGS: 543 16:12:03 -2181.702313 23.7855 BFGS: 544 16:12:03 -2183.377949 23.9233 BFGS: 545 16:12:03 -2185.050256 24.0285 BFGS: 546 16:12:03 -2186.723857 24.1631 BFGS: 547 16:12:03 -2188.393664 24.2653 BFGS: 548 16:12:03 -2190.064330 24.3873 BFGS: 549 16:12:03 -2191.730981 24.4964 BFGS: 550 16:12:03 -2193.398158 24.6008 BFGS: 551 16:12:04 -2195.062803 24.7200 BFGS: 552 16:12:04 -2196.726351 24.8052 BFGS: 553 16:12:04 -2198.388489 24.9305 BFGS: 554 16:12:04 -2200.048356 25.0100 BFGS: 555 16:12:04 -2201.707661 25.1240 BFGS: 556 16:12:04 -2203.362419 25.2135 BFGS: 557 16:12:04 -2205.016765 25.3030 BFGS: 558 16:12:04 -2206.667239 25.4161 BFGS: 559 16:12:04 -2208.317447 25.4763 BFGS: 560 16:12:04 -2209.965400 25.6091 BFGS: 561 16:12:04 -2211.611480 25.6560 BFGS: 562 16:12:05 -2213.257354 25.7869 BFGS: 563 16:12:05 -2214.901018 25.8456 BFGS: 564 16:12:05 -2216.544738 25.9625 BFGS: 565 16:12:05 -2218.187460 26.0355 BFGS: 566 16:12:05 -2219.829582 26.1363 BFGS: 567 16:12:05 -2221.471022 26.2134 BFGS: 568 16:12:05 -2223.112132 26.3084 BFGS: 569 16:12:05 -2224.752839 26.3831 BFGS: 570 16:12:05 -2226.392567 26.4779 BFGS: 571 16:12:05 -2228.030817 26.5494 BFGS: 572 16:12:05 -2229.667037 26.6434 BFGS: 573 16:12:06 -2231.302137 26.7114 BFGS: 574 16:12:06 -2232.934612 26.8033 BFGS: 575 16:12:06 -2234.565999 26.8685 BFGS: 576 16:12:06 -2236.194654 26.9572 BFGS: 577 16:12:06 -2237.822343 27.0198 BFGS: 578 16:12:06 -2239.446319 27.1054 BFGS: 579 16:12:06 -2241.069296 27.1698 BFGS: 580 16:12:06 -2242.688669 27.2453 BFGS: 581 16:12:06 -2244.307163 27.3191 BFGS: 582 16:12:06 -2245.923414 27.3805 BFGS: 583 16:12:07 -2247.537723 27.4575 BFGS: 584 16:12:07 -2249.151184 27.5127 BFGS: 585 16:12:07 -2250.761388 27.5863 BFGS: 586 16:12:07 -2252.372474 27.6399 BFGS: 587 16:12:07 -2253.979997 27.7064 BFGS: 588 16:12:07 -2255.587557 27.7575 BFGS: 589 16:12:07 -2257.191903 27.8160 BFGS: 590 16:12:07 -2258.796135 27.8662 BFGS: 591 16:12:07 -2260.397755 27.9169 BFGS: 592 16:12:08 -2261.998800 27.9640 BFGS: 593 16:12:08 -2263.597590 28.0090 BFGS: 594 16:12:08 -2265.195365 28.0512 BFGS: 595 16:12:08 -2266.791142 28.0907 BFGS: 596 16:12:08 -2268.385924 28.1274 BFGS: 597 16:12:08 -2269.978899 28.1594 BFGS: 598 16:12:08 -2271.570079 28.1915 BFGS: 599 16:12:08 -2273.159578 28.2204 BFGS: 600 16:12:08 -2274.747507 28.2427 BFGS: 601 16:12:08 -2276.332970 28.2704 BFGS: 602 16:12:09 -2277.916438 28.2826 BFGS: 603 16:12:09 -2279.497986 28.3079 BFGS: 604 16:12:09 -2281.077197 28.3107 BFGS: 605 16:12:09 -2282.654531 28.3346 BFGS: 606 16:12:09 -2284.229025 28.3280 BFGS: 607 16:12:09 -2285.802134 28.3492 BFGS: 608 16:12:09 -2287.371550 28.3360 BFGS: 609 16:12:09 -2288.939541 28.3478 BFGS: 610 16:12:09 -2290.503168 28.3342 BFGS: 611 16:12:10 -2292.064738 28.3334 BFGS: 612 16:12:10 -2293.622187 28.3261 BFGS: 613 16:12:10 -2295.176927 28.3081 BFGS: 614 16:12:10 -2296.727722 28.3052 BFGS: 615 16:12:10 -2298.275359 28.2725 BFGS: 616 16:12:10 -2299.819675 28.2711 BFGS: 617 16:12:10 -2301.360453 28.2240 BFGS: 618 16:12:10 -2302.898074 28.2247 BFGS: 619 16:12:10 -2304.431440 28.1697 BFGS: 620 16:12:10 -2305.962315 28.1655 BFGS: 621 16:12:11 -2307.488511 28.1096 BFGS: 622 16:12:11 -2309.012861 28.1476 BFGS: 623 16:12:11 -2310.532758 28.4383 BFGS: 624 16:12:11 -2312.049934 28.7155 BFGS: 625 16:12:11 -2313.563816 29.0077 BFGS: 626 16:12:11 -2315.074106 29.2827 BFGS: 627 16:12:11 -2316.582383 29.5748 BFGS: 628 16:12:11 -2318.086398 29.8493 BFGS: 629 16:12:11 -2319.589557 30.1406 BFGS: 630 16:12:11 -2321.087948 30.4163 BFGS: 631 16:12:12 -2322.585504 30.7003 BFGS: 632 16:12:12 -2324.079082 30.9823 BFGS: 633 16:12:12 -2325.571879 31.2577 BFGS: 634 16:12:12 -2327.061945 31.5459 BFGS: 635 16:12:12 -2328.550537 31.8138 BFGS: 636 16:12:12 -2330.038271 32.1037 BFGS: 637 16:12:12 -2331.523902 32.3713 BFGS: 638 16:12:12 -2333.009959 32.6584 BFGS: 639 16:12:12 -2334.494447 32.9277 BFGS: 640 16:12:12 -2335.979270 33.2151 BFGS: 641 16:12:13 -2337.462763 33.4826 BFGS: 642 16:12:13 -2338.947642 33.7686 BFGS: 643 16:12:13 -2340.431228 34.0357 BFGS: 644 16:12:13 -2341.917280 34.3182 BFGS: 645 16:12:13 -2343.402080 34.5860 BFGS: 646 16:12:13 -2344.889279 34.8676 BFGS: 647 16:12:13 -2346.376121 35.1336 BFGS: 648 16:12:13 -2347.865452 35.4136 BFGS: 649 16:12:13 -2349.354709 35.6782 BFGS: 650 16:12:13 -2350.847896 35.9544 BFGS: 651 16:12:14 -2352.341589 36.2185 BFGS: 652 16:12:14 -2353.838686 36.4910 BFGS: 653 16:12:14 -2355.336647 36.7523 BFGS: 654 16:12:14 -2356.838052 37.0191 BFGS: 655 16:12:14 -2358.341280 37.2788 BFGS: 656 16:12:14 -2359.846698 37.5375 BFGS: 657 16:12:14 -2361.353844 37.7917 BFGS: 658 16:12:14 -2362.862435 38.0388 BFGS: 659 16:12:14 -2364.373883 38.2853 BFGS: 660 16:12:14 -2365.886236 38.5232 BFGS: 661 16:12:15 -2367.402054 38.7614 BFGS: 662 16:12:15 -2368.918980 38.9890 BFGS: 663 16:12:15 -2370.437584 39.2189 BFGS: 664 16:12:15 -2371.957439 39.4385 BFGS: 665 16:12:15 -2373.480418 39.6594 BFGS: 666 16:12:15 -2375.005189 39.8706 BFGS: 667 16:12:15 -2376.532981 40.0811 BFGS: 668 16:12:15 -2378.062348 40.2826 BFGS: 669 16:12:15 -2379.596037 40.4826 BFGS: 670 16:12:15 -2381.126565 40.6745 BFGS: 671 16:12:16 -2382.662565 40.8618 BFGS: 672 16:12:16 -2384.202899 41.0420 BFGS: 673 16:12:16 -2385.747721 41.2169 BFGS: 674 16:12:16 -2387.296885 41.3878 BFGS: 675 16:12:16 -2388.850738 41.5471 BFGS: 676 16:12:16 -2390.410550 41.7038 BFGS: 677 16:12:16 -2391.974695 41.8439 BFGS: 678 16:12:16 -2393.546713 41.9937 BFGS: 679 16:12:16 -2395.121601 42.1065 BFGS: 680 16:12:16 -2396.708720 42.2481 BFGS: 681 16:12:17 -2398.296307 42.3339 BFGS: 682 16:12:17 -2399.899005 42.4548 BFGS: 683 16:12:17 -2401.499388 42.5240 BFGS: 684 16:12:17 -2403.093084 42.6143 BFGS: 685 16:12:17 -2404.674334 42.6684 BFGS: 686 16:12:17 -2406.246620 42.7314 BFGS: 687 16:12:17 -2407.805044 42.7636 BFGS: 688 16:12:17 -2409.354430 42.8046 BFGS: 689 16:12:17 -2410.888660 42.8068 BFGS: 690 16:12:18 -2412.413924 42.8312 BFGS: 691 16:12:18 -2413.923895 42.7993 BFGS: 692 16:12:18 -2415.425071 42.8043 BFGS: 693 16:12:18 -2416.912358 42.7492 BFGS: 694 16:12:18 -2418.388704 42.7242 BFGS: 695 16:12:18 -2419.854829 42.6576 BFGS: 696 16:12:18 -2421.308889 42.5980 BFGS: 697 16:12:18 -2422.754868 42.5205 BFGS: 698 16:12:18 -2424.188976 42.4322 BFGS: 699 16:12:18 -2425.616074 42.3405 BFGS: 700 16:12:19 -2427.033998 42.2329 BFGS: 701 16:12:19 -2428.445613 42.1232 BFGS: 702 16:12:19 -2429.851461 41.9994 BFGS: 703 16:12:19 -2431.252651 41.8711 BFGS: 704 16:12:19 -2432.650757 41.7332 BFGS: 705 16:12:19 -2434.047191 41.5878 BFGS: 706 16:12:19 -2435.442661 41.4365 BFGS: 707 16:12:19 -2436.838480 41.2753 BFGS: 708 16:12:19 -2438.234813 41.1127 BFGS: 709 16:12:19 -2439.632286 40.9381 BFGS: 710 16:12:20 -2441.031102 40.7616 BFGS: 711 16:12:20 -2442.430731 40.5737 BFGS: 712 16:12:20 -2443.831627 40.3834 BFGS: 713 16:12:20 -2445.234717 40.1781 BFGS: 714 16:12:20 -2446.639474 39.9694 BFGS: 715 16:12:20 -2448.047308 39.7445 BFGS: 716 16:12:20 -2449.457157 39.5157 BFGS: 717 16:12:20 -2450.870582 39.2692 BFGS: 718 16:12:20 -2452.287572 39.0198 BFGS: 719 16:12:20 -2453.708597 38.7503 BFGS: 720 16:12:21 -2455.133502 38.4800 BFGS: 721 16:12:21 -2456.563983 38.1852 BFGS: 722 16:12:21 -2457.999806 37.8909 BFGS: 723 16:12:21 -2459.441399 37.5718 BFGS: 724 16:12:21 -2460.890473 37.2539 BFGS: 725 16:12:21 -2462.345260 36.9133 BFGS: 726 16:12:21 -2463.808001 36.5719 BFGS: 727 16:12:21 -2465.276402 36.2143 BFGS: 728 16:12:21 -2466.753344 35.8512 BFGS: 729 16:12:21 -2468.235792 35.4778 BFGS: 730 16:12:22 -2469.726675 35.0933 BFGS: 731 16:12:22 -2471.223414 34.7091 BFGS: 732 16:12:22 -2472.727660 34.2983 BFGS: 733 16:12:22 -2474.239938 33.9057 BFGS: 734 16:12:22 -2475.757488 33.4701 BFGS: 735 16:12:22 -2477.285893 33.0668 BFGS: 736 16:12:22 -2478.817407 32.6057 BFGS: 737 16:12:22 -2480.345005 32.1992 BFGS: 738 16:12:22 -2481.858263 31.7143 BFGS: 739 16:12:22 -2483.368112 31.3092 BFGS: 740 16:12:23 -2484.863191 30.8161 BFGS: 741 16:12:23 -2486.356042 30.3928 BFGS: 742 16:12:23 -2487.836520 29.9053 BFGS: 743 16:12:23 -2489.314519 29.4607 BFGS: 744 16:12:23 -2490.782364 28.9742 BFGS: 745 16:12:23 -2492.250461 28.5206 BFGS: 746 16:12:23 -2493.710069 28.0288 BFGS: 747 16:12:23 -2495.173159 27.5676 BFGS: 748 16:12:23 -2496.629661 27.0754 BFGS: 749 16:12:23 -2498.093213 26.5982 BFGS: 750 16:12:24 -2499.554868 26.1105 BFGS: 751 16:12:24 -2501.024658 25.6123 BFGS: 752 16:12:24 -2502.500369 25.1264 BFGS: 753 16:12:24 -2503.985294 24.6125 BFGS: 754 16:12:24 -2505.485354 24.1299 BFGS: 755 16:12:24 -2506.999338 24.0830 BFGS: 756 16:12:24 -2508.541014 24.0292 BFGS: 757 16:12:24 -2510.081110 23.9827 BFGS: 758 16:12:24 -2511.564891 23.9361 BFGS: 759 16:12:25 -2512.953930 24.0048 BFGS: 760 16:12:25 -2514.384392 24.2671 BFGS: 761 16:12:25 -2515.771585 24.4936 BFGS: 762 16:12:25 -2517.138024 24.7632 BFGS: 763 16:12:25 -2518.479213 24.9920 BFGS: 764 16:12:25 -2519.808785 25.2525 BFGS: 765 16:12:25 -2521.131029 25.4922 BFGS: 766 16:12:25 -2522.452006 25.7304 BFGS: 767 16:12:25 -2523.777485 25.9717 BFGS: 768 16:12:25 -2525.108980 26.1987 BFGS: 769 16:12:26 -2526.446522 26.4269 BFGS: 770 16:12:26 -2527.782328 26.6509 BFGS: 771 16:12:26 -2529.114847 26.8739 BFGS: 772 16:12:26 -2530.448150 27.0894 BFGS: 773 16:12:26 -2531.792053 27.2936 BFGS: 774 16:12:26 -2533.166552 27.4871 BFGS: 775 16:12:26 -2534.609861 27.6463 BFGS: 776 16:12:26 -2536.176705 27.7822 BFGS: 777 16:12:26 -2537.702252 27.9287 BFGS: 778 16:12:26 -2539.348035 28.0519 BFGS: 779 16:12:27 -2540.963286 28.1565 BFGS: 780 16:12:27 -2542.682470 28.2467 BFGS: 781 16:12:27 -2544.386676 28.3222 BFGS: 782 16:12:27 -2546.141679 28.4141 BFGS: 783 16:12:27 -2547.904372 28.5086 BFGS: 784 16:12:27 -2549.653917 28.6037 BFGS: 785 16:12:27 -2551.332945 28.7382 BFGS: 786 16:12:27 -2552.813603 28.8348 BFGS: 787 16:12:27 -2554.531822 28.9991 BFGS: 788 16:12:28 -2556.286623 29.1005 BFGS: 789 16:12:28 -2558.149932 29.2516 BFGS: 790 16:12:28 -2560.180649 29.3880 BFGS: 791 16:12:28 -2562.341699 29.5115 BFGS: 792 16:12:28 -2564.643746 29.6421 BFGS: 793 16:12:28 -2567.044822 29.7540 BFGS: 794 16:12:28 -2569.537871 29.8649 BFGS: 795 16:12:28 -2572.091878 29.9627 BFGS: 796 16:12:28 -2574.719336 30.0586 BFGS: 797 16:12:28 -2577.402258 30.1360 BFGS: 798 16:12:29 -2580.145474 30.2152 BFGS: 799 16:12:29 -2582.936867 30.2645 BFGS: 800 16:12:29 -2585.786624 30.3312 BFGS: 801 16:12:29 -2588.681188 30.3282 BFGS: 802 16:12:29 -2591.626723 30.3935 BFGS: 803 16:12:29 -2594.615507 30.3170 BFGS: 804 16:12:29 -2597.650888 30.3759 BFGS: 805 16:12:29 -2600.733604 30.2310 BFGS: 806 16:12:29 -2603.851045 30.2562 BFGS: 807 16:12:30 -2607.028346 30.0703 BFGS: 808 16:12:30 -2610.233325 30.0292 BFGS: 809 16:12:30 -2613.511981 29.8227 BFGS: 810 16:12:30 -2616.823080 29.6945 BFGS: 811 16:12:30 -2620.208823 29.4776 BFGS: 812 16:12:30 -2623.584515 29.2669 BFGS: 813 16:12:30 -2626.953298 29.0337 BFGS: 814 16:12:30 -2630.305886 28.7637 BFGS: 815 16:12:30 -2633.640821 28.5011 BFGS: 816 16:12:30 -2636.948142 28.1929 BFGS: 817 16:12:31 -2640.231081 27.8956 BFGS: 818 16:12:31 -2643.491786 27.5594 BFGS: 819 16:12:31 -2646.746978 27.2292 BFGS: 820 16:12:31 -2649.995774 26.8626 BFGS: 821 16:12:31 -2653.272854 26.4987 BFGS: 822 16:12:31 -2656.575606 26.1624 BFGS: 823 16:12:31 -2659.948012 26.0999 BFGS: 824 16:12:31 -2663.350337 26.0455 BFGS: 825 16:12:31 -2666.815206 25.9191 BFGS: 826 16:12:32 -2670.207840 25.8603 BFGS: 827 16:12:32 -2673.636782 25.7045 BFGS: 828 16:12:32 -2676.928662 25.6232 BFGS: 829 16:12:32 -2680.271189 25.5132 BFGS: 830 16:12:32 -2683.474009 25.3166 BFGS: 831 16:12:32 -2686.685590 25.4194 BFGS: 832 16:12:32 -2689.812406 25.5425 BFGS: 833 16:12:32 -2692.910774 25.6507 BFGS: 834 16:12:32 -2695.957640 25.6739 BFGS: 835 16:12:32 -2698.970479 25.7072 BFGS: 836 16:12:33 -2701.934191 25.6871 BFGS: 837 16:12:33 -2704.890327 25.6545 BFGS: 838 16:12:33 -2707.791245 25.6142 BFGS: 839 16:12:33 -2710.708666 25.5426 BFGS: 840 16:12:33 -2713.586879 25.4803 BFGS: 841 16:12:33 -2716.480338 25.3963 BFGS: 842 16:12:33 -2719.367688 25.3071 BFGS: 843 16:12:33 -2722.273422 25.2164 BFGS: 844 16:12:33 -2725.200942 25.1082 BFGS: 845 16:12:34 -2728.156863 25.0028 BFGS: 846 16:12:34 -2731.143595 24.8847 BFGS: 847 16:12:34 -2734.135267 24.7658 BFGS: 848 16:12:34 -2737.129188 24.6435 BFGS: 849 16:12:34 -2740.109328 24.5312 BFGS: 850 16:12:34 -2743.107246 24.3662 BFGS: 851 16:12:34 -2746.105857 24.2483 BFGS: 852 16:12:34 -2749.084409 24.1389 BFGS: 853 16:12:34 -2751.958743 24.0576 BFGS: 854 16:12:35 -2754.599755 24.0163 BFGS: 855 16:12:35 -2757.435283 23.8969 BFGS: 856 16:12:35 -2760.281434 23.8328 BFGS: 857 16:12:35 -2763.194882 23.7259 BFGS: 858 16:12:35 -2766.157416 23.6403 BFGS: 859 16:12:35 -2769.159175 23.5369 BFGS: 860 16:12:35 -2772.192507 23.4405 BFGS: 861 16:12:35 -2775.252575 23.3367 BFGS: 862 16:12:35 -2778.335083 23.2342 BFGS: 863 16:12:36 -2781.436566 23.1454 BFGS: 864 16:12:36 -2784.555757 23.0951 BFGS: 865 16:12:36 -2787.696144 23.0384 BFGS: 866 16:12:36 -2790.851852 22.9637 BFGS: 867 16:12:36 -2794.029914 22.8826 BFGS: 868 16:12:36 -2797.229232 22.7831 BFGS: 869 16:12:36 -2800.457151 22.6760 BFGS: 870 16:12:36 -2803.707674 22.5504 BFGS: 871 16:12:36 -2806.993970 22.4160 BFGS: 872 16:12:36 -2810.311251 22.2664 BFGS: 873 16:12:37 -2813.674164 22.1090 BFGS: 874 16:12:37 -2817.074947 21.9491 BFGS: 875 16:12:37 -2820.533118 21.8324 BFGS: 876 16:12:37 -2824.037663 21.7264 BFGS: 877 16:12:37 -2827.612505 21.6034 BFGS: 878 16:12:37 -2831.238484 21.4931 BFGS: 879 16:12:37 -2834.945099 21.3623 BFGS: 880 16:12:37 -2838.711307 21.2478 BFGS: 881 16:12:37 -2842.572126 21.1050 BFGS: 882 16:12:38 -2846.498569 20.9813 BFGS: 883 16:12:38 -2850.539006 20.8281 BFGS: 884 16:12:38 -2854.657655 20.6909 BFGS: 885 16:12:38 -2858.903735 20.5600 BFGS: 886 16:12:38 -2863.242334 20.4626 BFGS: 887 16:12:38 -2867.720310 20.3684 BFGS: 888 16:12:38 -2872.307279 20.2492 BFGS: 889 16:12:38 -2877.042497 20.1314 BFGS: 890 16:12:38 -2881.896110 19.9919 BFGS: 891 16:12:39 -2886.904658 19.8511 BFGS: 892 16:12:39 -2892.030604 19.6939 BFGS: 893 16:12:39 -2897.297141 19.6627 BFGS: 894 16:12:39 -2902.645970 19.7563 BFGS: 895 16:12:39 -2908.073586 19.8035 BFGS: 896 16:12:39 -2913.481929 19.8433 BFGS: 897 16:12:39 -2918.842492 19.8188 BFGS: 898 16:12:39 -2924.050254 19.7694 BFGS: 899 16:12:39 -2929.112153 19.6448 BFGS: 900 16:12:39 -2933.989281 19.4885 BFGS: 901 16:12:40 -2938.745761 19.2469 BFGS: 902 16:12:40 -2943.386784 18.9739 BFGS: 903 16:12:40 -2948.014697 18.6042 BFGS: 904 16:12:40 -2952.501751 18.2171 BFGS: 905 16:12:40 -2956.499730 17.7802 BFGS: 906 16:12:40 -2960.134943 17.3905 BFGS: 907 16:12:40 -2963.509518 16.9451 BFGS: 908 16:12:40 -2966.692023 16.5663 BFGS: 909 16:12:40 -2969.725560 16.1128 BFGS: 910 16:12:41 -2972.659491 15.7405 BFGS: 911 16:12:41 -2975.496184 15.2741 BFGS: 912 16:12:41 -2978.289457 15.1063 BFGS: 913 16:12:41 -2981.012182 14.8648 BFGS: 914 16:12:41 -2983.727207 14.7733 BFGS: 915 16:12:41 -2986.395704 14.5110 BFGS: 916 16:12:41 -2989.071314 14.3663 BFGS: 917 16:12:41 -2991.721609 14.0800 BFGS: 918 16:12:41 -2994.388472 13.8871 BFGS: 919 16:12:42 -2997.048250 13.5676 BFGS: 920 16:12:42 -2999.731057 13.3377 BFGS: 921 16:12:42 -3002.414635 12.9794 BFGS: 922 16:12:42 -3005.123400 12.7419 BFGS: 923 16:12:42 -3007.834689 12.6438 BFGS: 924 16:12:42 -3010.568230 12.5933 BFGS: 925 16:12:42 -3013.299433 12.4999 BFGS: 926 16:12:42 -3016.036770 12.4370 BFGS: 927 16:12:42 -3018.763278 12.3390 BFGS: 928 16:12:43 -3021.483916 12.2548 BFGS: 929 16:12:43 -3024.178443 12.1422 BFGS: 930 16:12:43 -3026.843958 12.0302 BFGS: 931 16:12:43 -3029.476162 11.8952 BFGS: 932 16:12:43 -3032.068388 11.7549 BFGS: 933 16:12:43 -3034.618674 11.5978 BFGS: 934 16:12:43 -3037.119130 11.4308 BFGS: 935 16:12:43 -3039.581003 11.2521 BFGS: 936 16:12:43 -3041.995115 11.0656 BFGS: 937 16:12:44 -3044.376431 10.8727 BFGS: 938 16:12:44 -3046.723633 10.6760 BFGS: 939 16:12:44 -3049.051034 10.4783 BFGS: 940 16:12:44 -3051.356515 10.2776 BFGS: 941 16:12:44 -3053.656201 10.0785 BFGS: 942 16:12:44 -3055.946040 9.8777 BFGS: 943 16:12:44 -3058.242914 9.6806 BFGS: 944 16:12:44 -3060.542765 9.4803 BFGS: 945 16:12:44 -3062.863054 9.2852 BFGS: 946 16:12:45 -3065.197970 9.0894 BFGS: 947 16:12:45 -3067.566188 9.1082 BFGS: 948 16:12:45 -3069.963809 9.3071 BFGS: 949 16:12:45 -3072.406602 9.5023 BFGS: 950 16:12:45 -3074.892173 9.6864 BFGS: 951 16:12:45 -3077.431707 9.8660 BFGS: 952 16:12:45 -3080.017075 10.0327 BFGS: 953 16:12:45 -3082.654016 10.1948 BFGS: 954 16:12:46 -3085.333338 10.3419 BFGS: 955 16:12:46 -3088.048595 10.4813 BFGS: 956 16:12:46 -3090.790257 10.6060 BFGS: 957 16:12:46 -3093.550635 10.7205 BFGS: 958 16:12:46 -3096.306115 10.8172 BFGS: 959 16:12:46 -3099.045551 10.9035 BFGS: 960 16:12:46 -3101.748475 10.9749 BFGS: 961 16:12:46 -3104.412372 11.0379 BFGS: 962 16:12:46 -3107.027999 11.0880 BFGS: 963 16:12:47 -3109.601160 11.1295 BFGS: 964 16:12:47 -3112.136195 11.1599 BFGS: 965 16:12:47 -3114.649368 11.1874 BFGS: 966 16:12:47 -3117.151450 11.2002 BFGS: 967 16:12:47 -3119.668619 11.2064 BFGS: 968 16:12:47 -3122.217596 11.1981 BFGS: 969 16:12:47 -3124.834107 11.1799 BFGS: 970 16:12:47 -3127.537334 11.1354 BFGS: 971 16:12:47 -3130.372065 11.0743 BFGS: 972 16:12:48 -3133.348637 10.9742 BFGS: 973 16:12:48 -3136.489734 10.8522 BFGS: 974 16:12:48 -3139.680000 10.6890 BFGS: 975 16:12:48 -3142.807868 10.7743 BFGS: 976 16:12:48 -3145.843291 10.9523 BFGS: 977 16:12:48 -3148.848587 11.1244 BFGS: 978 16:12:48 -3151.792047 11.2820 BFGS: 979 16:12:48 -3154.736281 11.4325 BFGS: 980 16:12:48 -3157.640290 11.5720 BFGS: 981 16:12:49 -3160.563644 11.7047 BFGS: 982 16:12:49 -3163.465200 11.8263 BFGS: 983 16:12:49 -3166.399872 11.9408 BFGS: 984 16:12:49 -3169.327157 12.0489 BFGS: 985 16:12:49 -3172.293309 12.1525 BFGS: 986 16:12:49 -3175.255264 12.2480 BFGS: 987 16:12:49 -3178.246780 12.3407 BFGS: 988 16:12:49 -3181.225161 12.4307 BFGS: 989 16:12:49 -3184.207968 12.5172 BFGS: 990 16:12:50 -3187.152687 12.5999 BFGS: 991 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16:14:53 -3898.205508 1.4474 BFGS: 2001 16:14:53 -3898.236526 1.4708 BFGS: 2002 16:14:53 -3898.279649 1.4807 BFGS: 2003 16:14:53 -3898.335752 1.4803 BFGS: 2004 16:14:53 -3898.403622 1.4722 BFGS: 2005 16:14:53 -3898.481336 1.4607 BFGS: 2006 16:14:54 -3898.567849 1.4512 BFGS: 2007 16:14:54 -3898.661323 1.4309 BFGS: 2008 16:14:54 -3898.760729 1.4002 BFGS: 2009 16:14:54 -3898.863507 1.3692 BFGS: 2010 16:14:54 -3898.971473 1.3364 BFGS: 2011 16:14:54 -3899.080593 1.3010 BFGS: 2012 16:14:54 -3899.191009 1.2593 BFGS: 2013 16:14:54 -3899.298910 1.2216 BFGS: 2014 16:14:55 -3899.402997 1.1758 BFGS: 2015 16:14:55 -3899.500974 1.1252 BFGS: 2016 16:14:55 -3899.589136 1.0755 BFGS: 2017 16:14:55 -3899.669927 1.0174 BFGS: 2018 16:14:55 -3899.735642 0.9577 BFGS: 2019 16:14:55 -3899.785564 0.8893 BFGS: 2020 16:14:55 -3899.811807 0.8278 BFGS: 2021 16:14:55 -3899.817682 0.8037 BFGS: 2022 16:14:56 -3899.823379 0.8070 BFGS: 2023 16:14:56 -3899.826887 0.7986 BFGS: 2024 16:14:56 -3899.829498 0.8245 BFGS: 2025 16:14:56 -3899.830893 0.8352 BFGS: 2026 16:14:56 -3899.831665 0.8389 BFGS: 2027 16:14:56 -3899.832126 0.8376 BFGS: 2028 16:14:56 -3899.832455 0.8316 BFGS: 2029 16:14:56 -3899.832645 0.8256 BFGS: 2030 16:14:57 -3899.832750 0.8208 BFGS: 2031 16:14:57 -3899.832806 0.8188 BFGS: 2032 16:14:57 -3899.832837 0.8181 BFGS: 2033 16:14:57 -3899.832855 0.8189 BFGS: 2034 16:14:57 -3899.832867 0.8202 BFGS: 2035 16:14:57 -3899.832872 0.8214 BFGS: 2036 16:14:57 -3899.832876 0.8222 BFGS: 2037 16:14:57 -3899.832877 0.8226 BFGS: 2038 16:14:58 -3899.832878 0.8227 BFGS: 2039 16:14:58 -3899.832879 0.8226 BFGS: 2040 16:14:58 -3899.832879 0.8224 BFGS: 2041 16:14:58 -3899.832879 0.8223 BFGS: 2042 16:14:58 -3899.832879 0.8221 BFGS: 2043 16:14:58 -3899.832879 0.8221 BFGS: 2044 16:14:58 -3899.832879 0.8221 BFGS: 2045 16:14:58 -3899.832879 0.8221 BFGS: 2046 16:14:59 -3899.832880 0.8221 BFGS: 2047 16:14:59 -3899.832880 0.8222 BFGS: 2048 16:14:59 -3899.832881 0.8223 BFGS: 2049 16:14:59 -3899.832882 0.8223 BFGS: 2050 16:14:59 -3899.832887 0.8224 BFGS: 2051 16:14:59 -3899.832898 0.8224 BFGS: 2052 16:14:59 -3899.832926 0.8224 BFGS: 2053 16:14:59 -3899.832998 0.8220 BFGS: 2054 16:15:00 -3899.833181 0.8211 BFGS: 2055 16:15:00 -3899.833647 0.8191 BFGS: 2056 16:15:00 -3899.834830 0.8147 BFGS: 2057 16:15:00 -3899.837828 0.8058 BFGS: 2058 16:15:00 -3899.845408 0.8219 BFGS: 2059 16:15:00 -3899.864410 0.9112 BFGS: 2060 16:15:00 -3899.903986 1.0061 BFGS: 2061 16:15:00 -3899.948767 1.0544 BFGS: 2062 16:15:01 -3900.000432 1.0750 BFGS: 2063 16:15:01 -3900.056875 1.0772 BFGS: 2064 16:15:01 -3900.116161 1.0670 BFGS: 2065 16:15:01 -3900.177646 1.0467 BFGS: 2066 16:15:01 -3900.238084 1.0202 BFGS: 2067 16:15:01 -3900.298244 0.9896 BFGS: 2068 16:15:01 -3900.359716 0.9526 BFGS: 2069 16:15:02 -3900.419160 0.9125 BFGS: 2070 16:15:02 -3900.477252 0.8678 BFGS: 2071 16:15:02 -3900.533686 0.8197 BFGS: 2072 16:15:02 -3900.587329 0.7707 BFGS: 2073 16:15:02 -3900.638574 0.7183 BFGS: 2074 16:15:02 -3900.686966 0.6638 BFGS: 2075 16:15:02 -3900.731546 0.6100 BFGS: 2076 16:15:03 -3900.772436 0.5552 BFGS: 2077 16:15:03 -3900.810008 0.4982 BFGS: 2078 16:15:03 -3900.843373 0.4425 BFGS: 2079 16:15:03 -3900.873596 0.3830 BFGS: 2080 16:15:03 -3900.899043 0.3255 BFGS: 2081 16:15:03 -3900.920858 0.2639 BFGS: 2082 16:15:03 -3900.937976 0.2031 BFGS: 2083 16:15:04 -3900.950954 0.1397 BFGS: 2084 16:15:04 -3900.959074 0.0766 BFGS: 2085 16:15:04 -3900.962439 0.0104 BFGS: 2086 16:15:04 -3900.962503 0.0031 BFGS: 2087 16:15:04 -3900.962506 0.0019 BFGS: 2088 16:15:04 -3900.962507 0.0009 BFGS: 2089 16:15:04 -3900.962507 0.0005 BFGS: 2090 16:15:05 -3900.962507 0.0003 BFGS: 2091 16:15:05 -3900.962507 0.0001 BFGS: 2092 16:15:05 -3900.962507 0.0001 BFGS: 2093 16:15:05 -3900.962507 0.0000 BFGS: 2094 16:15:05 -3900.962507 0.0000 BFGS: 2095 16:15:05 -3900.962507 0.0000 BFGS: 2096 16:15:05 -3900.962507 0.0000 BFGS: 2097 16:15:05 -3900.962507 0.0000 BFGS: 2098 16:15:06 -3900.962507 0.0000 BFGS: 2099 16:15:06 -3900.962507 0.0000 BFGS: 2100 16:15:06 -3900.962507 0.0000 BFGS: 2101 16:15:06 -3900.962507 0.0000 BFGS: 2102 16:15:06 -3900.962507 0.0000 BFGS: 2103 16:15:06 -3900.962507 0.0000 BFGS: 2104 16:15:06 -3900.962507 0.0000 BFGS: 2105 16:15:07 -3900.962507 0.0000 BFGS: 2106 16:15:07 -3900.962507 0.0000 BFGS: 2107 16:15:07 -3900.962507 0.0000 BFGS: 2108 16:15:07 -3900.962507 0.0000 BFGS: 2109 16:15:07 -3900.962507 0.0000 Minimization converged after 2109 steps. Maximum force component: 1.0031222405948882e-08 eV/Angstrom Maximum stress component: 2.82470820797813e-10 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', '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 = [[0. 0.55898597 0.25 ] [0.5 0.05898597 0.25 ] [1. 0.44101403 0.75 ] [0.5 0.94101403 0.75 ] [0.27453609 0.97030437 0.38866781] [0.72546391 0.97030437 0.11133219] [0.77453609 0.47030437 0.38866781] [0.22546391 0.47030437 0.11133219] [0.72546391 0.02969563 0.61133219] [0.27453609 0.02969563 0.88866781] [0.22546391 0.52969563 0.61133219] [0.77453609 0.52969563 0.88866781] [0.19302013 0.8981382 0.73650638] [0.80697987 0.8981382 0.76349362] [0.69302013 0.3981382 0.73650638] [0.30697987 0.3981382 0.76349362] [0.80697987 0.1018618 0.26349362] [0.19302013 0.1018618 0.23650638] [0.30697987 0.6018618 0.26349362] [0.69302013 0.6018618 0.23650638] [0.27771666 0.81456991 0.88319293] [0.72228334 0.81456991 0.61680707] [0.77771666 0.31456991 0.88319293] [0.22228334 0.31456991 0.61680707] [0.72228334 0.18543009 0.11680707] [0.27771666 0.18543009 0.38319293] [0.22228334 0.68543009 0.11680707] [0.77771666 0.68543009 0.38319293] [0.04639047 0.85637848 0.60973177] [0.95360953 0.85637848 0.89026823] [0.54639047 0.35637848 0.60973177] [0.45360953 0.35637848 0.89026823] [0.95360953 0.14362152 0.39026823] [0.04639047 0.14362152 0.10973177] [0.45360953 0.64362152 0.39026823] [0.54639047 0.64362152 0.10973177] [0.65658267 0.15116532 0.8728382 ] [0.34341733 0.15116532 0.6271618 ] [0.15658267 0.65116532 0.8728382 ] [0.84341733 0.65116532 0.6271618 ] [0.34341733 0.84883468 0.1271618 ] [0.65658267 0.84883468 0.3728382 ] [0.84341733 0.34883468 0.1271618 ] [0.15658267 0.34883468 0.3728382 ] [0.42311078 0.31024884 0.63534031] [0.57688922 0.31024884 0.86465969] [0.92311078 0.81024884 0.63534031] [0.07688922 0.81024884 0.86465969] [0.57688922 0.68975116 0.36465969] [0.42311078 0.68975116 0.13534031] [0.07688922 0.18975116 0.36465969] [0.92311078 0.18975116 0.13534031] [0.84317553 0.05451002 0.52063935] [0.15682447 0.05451002 0.97936065] [0.34317553 0.55451002 0.52063935] [0.65682447 0.55451002 0.97936065] [0.15682447 0.94548998 0.47936065] [0.84317553 0.94548998 0.02063935] [0.65682447 0.44548998 0.47936065] [0.34317553 0.44548998 0.02063935] [0.37140203 0.73024298 0.6636886 ] [0.62859797 0.73024298 0.8363114 ] [0.87140203 0.23024298 0.6636886 ] [0.12859797 0.23024298 0.8363114 ] [0.62859797 0.26975702 0.3363114 ] [0.37140203 0.26975702 0.1636886 ] [0.12859797 0.76975702 0.3363114 ] [0.87140203 0.76975702 0.1636886 ] [0.74152765 0.27131183 0.3630424 ] [0.25847235 0.27131183 0.1369576 ] [0.24152765 0.77131183 0.3630424 ] [0.75847235 0.77131183 0.1369576 ] [0.25847235 0.72868817 0.6369576 ] [0.74152765 0.72868817 0.8630424 ] [0.75847235 0.22868817 0.6369576 ] [0.24152765 0.22868817 0.8630424 ] [0.76844498 0.0895502 0.8427162 ] [0.23155502 0.0895502 0.6572838 ] [0.26844498 0.5895502 0.8427162 ] [0.73155502 0.5895502 0.6572838 ] [0.23155502 0.9104498 0.1572838 ] [0.76844498 0.9104498 0.3427162 ] [0.73155502 0.4104498 0.1572838 ] [0.26844498 0.4104498 0.3427162 ] [0.43674904 0.01296546 0.53963086] [0.56325096 0.01296546 0.96036914] [0.93674904 0.51296546 0.53963086] [0.06325096 0.51296546 0.96036914] [0.56325096 0.98703454 0.46036914] [0.43674904 0.98703454 0.03963086] [0.06325096 0.48703454 0.46036914] [0.93674904 0.48703454 0.03963086] [0.34858065 0.76176054 0.39754227] [0.65141935 0.76176054 0.10245773] [0.84858065 0.26176054 0.39754227] [0.15141935 0.26176054 0.10245773] [0.65141935 0.23823946 0.60245773] [0.34858065 0.23823946 0.89754227] [0.15141935 0.73823946 0.60245773] [0.84858065 0.73823946 0.89754227] [0.44341485 0.75401075 0.83071659] [0.55658515 0.75401075 0.66928341] [0.94341485 0.25401075 0.83071659] [0.05658515 0.25401075 0.66928341] [0.55658515 0.24598925 0.16928341] [0.44341485 0.24598925 0.33071659] [0.05658515 0.74598925 0.16928341] [0.94341485 0.74598925 0.33071659] [0.52036119 0.56376471 0.59318418] [0.47963881 0.56376471 0.90681582] [0.02036119 0.06376471 0.59318418] [0.97963881 0.06376471 0.90681582] [0.47963881 0.43623529 0.40681582] [0.52036119 0.43623529 0.09318418] [0.97963881 0.93623529 0.40681582] [0.02036119 0.93623529 0.09318418] [0.59559629 0.52558802 0.77090364] [0.40440371 0.52558802 0.72909636] [0.09559629 0.02558802 0.77090364] [0.90440371 0.02558802 0.72909636] [0.40440371 0.47441198 0.22909636] [0.59559629 0.47441198 0.27090364] [0.90440371 0.97441198 0.22909636] [0.09559629 0.97441198 0.27090364] [0.65603482 0.66103212 0.52703081] [0.34396518 0.66103212 0.97296919] [0.15603482 0.16103212 0.52703081] [0.84396518 0.16103212 0.97296919] [0.34396518 0.33896788 0.47296919] [0.65603482 0.33896788 0.02703081] [0.84396518 0.83896788 0.47296919] [0.15603482 0.83896788 0.02703081] [0.37955855 0.06682798 0.3300882 ] [0.62044145 0.06682798 0.1699118 ] [0.87955855 0.56682798 0.3300882 ] [0.12044145 0.56682798 0.1699118 ] [0.62044145 0.93317202 0.6699118 ] [0.37955855 0.93317202 0.8300882 ] [0.12044145 0.43317202 0.6699118 ] [0.87955855 0.43317202 0.8300882 ] [0.51764749 0.81700299 0.97959464] [0.48235251 0.81700299 0.52040536] [0.01764749 0.31700299 0.97959464] [0.98235251 0.31700299 0.52040536] [0.48235251 0.18299701 0.02040536] [0.51764749 0.18299701 0.47959464] [0.98235251 0.68299701 0.02040536] [0.01764749 0.68299701 0.47959464] [0.67625009 0.92782641 0.89233225] [0.32374991 0.92782641 0.60766775] [0.17625009 0.42782641 0.89233225] [0.82374991 0.42782641 0.60766775] [0.32374991 0.07217359 0.10766775] [0.67625009 0.07217359 0.39233225] [0.82374991 0.57217359 0.10766775] [0.17625009 0.57217359 0.39233225] [0.55782425 0.12667144 0.71691699] [0.44217575 0.12667144 0.78308301] [0.05782425 0.62667144 0.71691699] [0.94217575 0.62667144 0.78308301] [0.44217575 0.87332856 0.28308301] [0.55782425 0.87332856 0.21691699] [0.94217575 0.37332856 0.28308301] [0.05782425 0.37332856 0.21691699]] cellpar = Cell([[18.73966300682421, -3.315080697562683e-17, 1.0125927046733452], [-7.252757391103351e-17, 9.796059132046421, -2.854315492518679e-17], [1.8845068852368247, -1.5659015459724066e-17, 6.925256988750419]]) forces = [[-1.52425229e-26 2.05875707e-09 -5.99867979e-27] [-1.52425229e-26 2.05875707e-09 -5.99867979e-27] [ 1.52425229e-26 -2.05875707e-09 5.99867979e-27] [ 1.52425229e-26 -2.05875707e-09 5.99867979e-27] [ 3.44865368e-09 -2.98808442e-09 3.52238853e-09] [-3.44865368e-09 -2.98808442e-09 -3.52238853e-09] [ 3.44865368e-09 -2.98808442e-09 3.52238853e-09] [-3.44865368e-09 -2.98808442e-09 -3.52238853e-09] [-3.44865368e-09 2.98808442e-09 -3.52238853e-09] [ 3.44865368e-09 2.98808442e-09 3.52238853e-09] [-3.44865368e-09 2.98808442e-09 -3.52238853e-09] [ 3.44865368e-09 2.98808442e-09 3.52238853e-09] [ 1.57243420e-09 -4.46577371e-09 -2.78730700e-09] [-1.57243420e-09 -4.46577371e-09 2.78730700e-09] [ 1.57243420e-09 -4.46577371e-09 -2.78730700e-09] [-1.57243420e-09 -4.46577371e-09 2.78730700e-09] [-1.57243420e-09 4.46577371e-09 2.78730700e-09] [ 1.57243420e-09 4.46577371e-09 -2.78730700e-09] [-1.57243420e-09 4.46577371e-09 2.78730700e-09] [ 1.57243420e-09 4.46577371e-09 -2.78730700e-09] [-1.52600335e-10 8.33379961e-10 -3.20581295e-10] [ 1.52600335e-10 8.33379961e-10 3.20581295e-10] [-1.52600335e-10 8.33379961e-10 -3.20581295e-10] [ 1.52600335e-10 8.33379961e-10 3.20581295e-10] [ 1.52600335e-10 -8.33379961e-10 3.20581295e-10] [-1.52600335e-10 -8.33379961e-10 -3.20581295e-10] [ 1.52600335e-10 -8.33379961e-10 3.20581295e-10] [-1.52600335e-10 -8.33379961e-10 -3.20581295e-10] [-3.50678338e-09 -4.36355236e-09 -1.89677103e-10] [ 3.50678338e-09 -4.36355236e-09 1.89677103e-10] [-3.50678338e-09 -4.36355236e-09 -1.89677103e-10] [ 3.50678338e-09 -4.36355236e-09 1.89677103e-10] [ 3.50678338e-09 4.36355236e-09 1.89677103e-10] [-3.50678338e-09 4.36355236e-09 -1.89677103e-10] [ 3.50678338e-09 4.36355236e-09 1.89677103e-10] [-3.50678338e-09 4.36355236e-09 -1.89677103e-10] [ 2.22225224e-09 2.43073638e-09 -4.06923457e-09] [-2.22225224e-09 2.43073638e-09 4.06923457e-09] [ 2.22225224e-09 2.43073638e-09 -4.06923457e-09] [-2.22225224e-09 2.43073638e-09 4.06923457e-09] [-2.22225224e-09 -2.43073638e-09 4.06923457e-09] [ 2.22225224e-09 -2.43073638e-09 -4.06923457e-09] [-2.22225224e-09 -2.43073638e-09 4.06923457e-09] [ 2.22225224e-09 -2.43073638e-09 -4.06923457e-09] [ 6.11873190e-09 9.70007390e-11 -2.52422635e-09] [-6.11873190e-09 9.70007390e-11 2.52422635e-09] [ 6.11873190e-09 9.70007390e-11 -2.52422635e-09] [-6.11873190e-09 9.70007390e-11 2.52422635e-09] [-6.11873190e-09 -9.70007390e-11 2.52422635e-09] [ 6.11873190e-09 -9.70007390e-11 -2.52422635e-09] [-6.11873190e-09 -9.70007390e-11 2.52422635e-09] [ 6.11873190e-09 -9.70007390e-11 -2.52422635e-09] [-2.49609864e-09 -2.28481517e-09 1.69804398e-09] [ 2.49609864e-09 -2.28481517e-09 -1.69804398e-09] [-2.49609864e-09 -2.28481517e-09 1.69804398e-09] [ 2.49609864e-09 -2.28481517e-09 -1.69804398e-09] [ 2.49609864e-09 2.28481517e-09 -1.69804398e-09] [-2.49609864e-09 2.28481517e-09 1.69804398e-09] [ 2.49609864e-09 2.28481517e-09 -1.69804398e-09] [-2.49609864e-09 2.28481517e-09 1.69804398e-09] [ 2.14109895e-09 -4.33250279e-10 -3.70424935e-09] [-2.14109895e-09 -4.33250279e-10 3.70424935e-09] [ 2.14109895e-09 -4.33250279e-10 -3.70424935e-09] [-2.14109895e-09 -4.33250279e-10 3.70424935e-09] [-2.14109895e-09 4.33250279e-10 3.70424935e-09] [ 2.14109895e-09 4.33250279e-10 -3.70424935e-09] [-2.14109895e-09 4.33250279e-10 3.70424935e-09] [ 2.14109895e-09 4.33250279e-10 -3.70424935e-09] [ 3.31467920e-10 2.67717136e-10 -5.31087953e-09] [-3.31467920e-10 2.67717136e-10 5.31087953e-09] [ 3.31467920e-10 2.67717136e-10 -5.31087953e-09] [-3.31467920e-10 2.67717136e-10 5.31087953e-09] [-3.31467920e-10 -2.67717136e-10 5.31087953e-09] [ 3.31467920e-10 -2.67717136e-10 -5.31087953e-09] [-3.31467920e-10 -2.67717136e-10 5.31087953e-09] [ 3.31467920e-10 -2.67717136e-10 -5.31087953e-09] [-1.29036907e-09 -4.60052708e-09 -2.57247263e-09] [ 1.29036907e-09 -4.60052708e-09 2.57247263e-09] [-1.29036907e-09 -4.60052708e-09 -2.57247263e-09] [ 1.29036907e-09 -4.60052708e-09 2.57247263e-09] [ 1.29036907e-09 4.60052708e-09 2.57247263e-09] [-1.29036907e-09 4.60052708e-09 -2.57247263e-09] [ 1.29036907e-09 4.60052708e-09 2.57247263e-09] [-1.29036907e-09 4.60052708e-09 -2.57247263e-09] [ 5.67115415e-09 -6.51107333e-10 -6.85499295e-09] [-5.67115415e-09 -6.51107333e-10 6.85499295e-09] [ 5.67115415e-09 -6.51107333e-10 -6.85499295e-09] [-5.67115415e-09 -6.51107333e-10 6.85499295e-09] [-5.67115415e-09 6.51107333e-10 6.85499295e-09] [ 5.67115415e-09 6.51107333e-10 -6.85499295e-09] [-5.67115415e-09 6.51107333e-10 6.85499295e-09] [ 5.67115415e-09 6.51107333e-10 -6.85499295e-09] [ 6.02305169e-09 -1.00312224e-08 -3.07341429e-09] [-6.02305169e-09 -1.00312224e-08 3.07341429e-09] [ 6.02305169e-09 -1.00312224e-08 -3.07341429e-09] [-6.02305169e-09 -1.00312224e-08 3.07341429e-09] [-6.02305169e-09 1.00312224e-08 3.07341429e-09] [ 6.02305169e-09 1.00312224e-08 -3.07341429e-09] [-6.02305169e-09 1.00312224e-08 3.07341429e-09] [ 6.02305169e-09 1.00312224e-08 -3.07341429e-09] [ 7.30187324e-10 -1.71798013e-09 3.89578689e-09] [-7.30187324e-10 -1.71798013e-09 -3.89578689e-09] [ 7.30187324e-10 -1.71798013e-09 3.89578689e-09] [-7.30187324e-10 -1.71798013e-09 -3.89578689e-09] [-7.30187324e-10 1.71798013e-09 -3.89578689e-09] [ 7.30187324e-10 1.71798013e-09 3.89578689e-09] [-7.30187324e-10 1.71798013e-09 -3.89578689e-09] [ 7.30187324e-10 1.71798013e-09 3.89578689e-09] [ 2.03709946e-09 7.87089726e-09 6.20191422e-10] [-2.03709946e-09 7.87089726e-09 -6.20191422e-10] [ 2.03709946e-09 7.87089726e-09 6.20191422e-10] [-2.03709946e-09 7.87089726e-09 -6.20191422e-10] [-2.03709946e-09 -7.87089726e-09 -6.20191422e-10] [ 2.03709946e-09 -7.87089726e-09 6.20191422e-10] [-2.03709946e-09 -7.87089726e-09 -6.20191422e-10] [ 2.03709946e-09 -7.87089726e-09 6.20191422e-10] [ 1.88727350e-09 2.12139928e-09 5.09911675e-09] [-1.88727350e-09 2.12139928e-09 -5.09911675e-09] [ 1.88727350e-09 2.12139928e-09 5.09911675e-09] [-1.88727350e-09 2.12139928e-09 -5.09911675e-09] [-1.88727350e-09 -2.12139928e-09 -5.09911675e-09] [ 1.88727350e-09 -2.12139928e-09 5.09911675e-09] [-1.88727350e-09 -2.12139928e-09 -5.09911675e-09] [ 1.88727350e-09 -2.12139928e-09 5.09911675e-09] [ 3.73322452e-09 -7.66238233e-09 -1.16748681e-09] [-3.73322452e-09 -7.66238233e-09 1.16748681e-09] [ 3.73322452e-09 -7.66238233e-09 -1.16748681e-09] [-3.73322452e-09 -7.66238233e-09 1.16748681e-09] [-3.73322452e-09 7.66238233e-09 1.16748681e-09] [ 3.73322452e-09 7.66238233e-09 -1.16748681e-09] [-3.73322452e-09 7.66238233e-09 1.16748681e-09] [ 3.73322452e-09 7.66238233e-09 -1.16748681e-09] [-4.74185759e-09 3.36862284e-09 -3.65951708e-09] [ 4.74185759e-09 3.36862284e-09 3.65951708e-09] [-4.74185759e-09 3.36862284e-09 -3.65951708e-09] [ 4.74185759e-09 3.36862284e-09 3.65951708e-09] [ 4.74185759e-09 -3.36862284e-09 3.65951708e-09] [-4.74185759e-09 -3.36862284e-09 -3.65951708e-09] [ 4.74185759e-09 -3.36862284e-09 3.65951708e-09] [-4.74185759e-09 -3.36862284e-09 -3.65951708e-09] [ 1.45039474e-09 -6.06371162e-09 2.74087193e-09] [-1.45039474e-09 -6.06371162e-09 -2.74087193e-09] [ 1.45039474e-09 -6.06371162e-09 2.74087193e-09] [-1.45039474e-09 -6.06371162e-09 -2.74087193e-09] [-1.45039474e-09 6.06371162e-09 -2.74087193e-09] [ 1.45039474e-09 6.06371162e-09 2.74087193e-09] [-1.45039474e-09 6.06371162e-09 -2.74087193e-09] [ 1.45039474e-09 6.06371162e-09 2.74087193e-09] [ 3.73029833e-10 3.95321443e-09 -3.49537226e-09] [-3.73029833e-10 3.95321443e-09 3.49537226e-09] [ 3.73029833e-10 3.95321443e-09 -3.49537226e-09] [-3.73029833e-10 3.95321443e-09 3.49537226e-09] [-3.73029833e-10 -3.95321443e-09 3.49537226e-09] [ 3.73029833e-10 -3.95321443e-09 -3.49537226e-09] [-3.73029833e-10 -3.95321443e-09 3.49537226e-09] [ 3.73029833e-10 -3.95321443e-09 -3.49537226e-09] [ 4.61337358e-10 5.12285964e-09 3.07811440e-10] [-4.61337358e-10 5.12285964e-09 -3.07811440e-10] [ 4.61337358e-10 5.12285964e-09 3.07811440e-10] [-4.61337358e-10 5.12285964e-09 -3.07811440e-10] [-4.61337358e-10 -5.12285964e-09 -3.07811440e-10] [ 4.61337358e-10 -5.12285964e-09 3.07811440e-10] [-4.61337358e-10 -5.12285964e-09 -3.07811440e-10] [ 4.61337358e-10 -5.12285964e-09 3.07811440e-10]] stress = [-2.50283667e-10 1.20017158e-10 -2.82470821e-10 2.62232474e-26 -4.16485007e-11 -2.11870566e-27] energy per atom = -23.78635675175457 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0