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 14:20:27 -1210.110194 9.3489 BFGS: 1 14:20:28 -1212.574146 9.3223 BFGS: 2 14:20:28 -1214.732893 9.2955 BFGS: 3 14:20:28 -1216.698876 9.2697 BFGS: 4 14:20:28 -1218.536434 9.2480 BFGS: 5 14:20:28 -1220.284825 9.2294 BFGS: 6 14:20:28 -1221.968086 9.2119 BFGS: 7 14:20:29 -1223.602253 9.1952 BFGS: 8 14:20:29 -1225.198313 9.1793 BFGS: 9 14:20:29 -1226.764068 9.1642 BFGS: 10 14:20:30 -1228.305324 9.1503 BFGS: 11 14:20:30 -1229.826322 9.1363 BFGS: 12 14:20:30 -1231.330292 9.1229 BFGS: 13 14:20:31 -1232.819850 9.1099 BFGS: 14 14:20:31 -1234.297111 9.0973 BFGS: 15 14:20:32 -1235.763698 9.0852 BFGS: 16 14:20:32 -1237.221146 9.0732 BFGS: 17 14:20:32 -1238.670418 9.0614 BFGS: 18 14:20:32 -1240.112480 9.0498 BFGS: 19 14:20:32 -1241.548160 9.0385 BFGS: 20 14:20:32 -1242.978176 9.0273 BFGS: 21 14:20:33 -1244.403261 9.0164 BFGS: 22 14:20:33 -1245.824081 9.0055 BFGS: 23 14:20:33 -1247.241130 8.9949 BFGS: 24 14:20:33 -1248.654762 8.9840 BFGS: 25 14:20:33 -1250.065263 8.9731 BFGS: 26 14:20:34 -1251.472735 8.9627 BFGS: 27 14:20:34 -1252.877402 8.9518 BFGS: 28 14:20:34 -1254.279563 8.9417 BFGS: 29 14:20:34 -1255.679638 8.9309 BFGS: 30 14:20:34 -1257.077766 8.9198 BFGS: 31 14:20:34 -1258.474394 8.9090 BFGS: 32 14:20:35 -1259.869805 8.8985 BFGS: 33 14:20:35 -1261.264147 8.8892 BFGS: 34 14:20:35 -1262.657798 8.8800 BFGS: 35 14:20:35 -1264.050991 8.8706 BFGS: 36 14:20:36 -1265.443907 8.8611 BFGS: 37 14:20:36 -1266.836801 8.8514 BFGS: 38 14:20:36 -1268.229931 8.8416 BFGS: 39 14:20:36 -1269.623541 8.8315 BFGS: 40 14:20:37 -1271.017706 8.8213 BFGS: 41 14:20:37 -1272.412525 8.8108 BFGS: 42 14:20:37 -1273.808022 8.8002 BFGS: 43 14:20:37 -1275.204155 8.7892 BFGS: 44 14:20:37 -1276.600873 8.7790 BFGS: 45 14:20:37 -1277.997282 8.7677 BFGS: 46 14:20:38 -1279.393366 8.7561 BFGS: 47 14:20:38 -1280.788998 8.7442 BFGS: 48 14:20:38 -1282.184055 8.7322 BFGS: 49 14:20:38 -1283.578411 8.7200 BFGS: 50 14:20:38 -1284.971938 8.7075 BFGS: 51 14:20:38 -1286.364510 8.6949 BFGS: 52 14:20:39 -1287.756006 8.6821 BFGS: 53 14:20:39 -1289.146308 8.6692 BFGS: 54 14:20:39 -1290.535306 8.6561 BFGS: 55 14:20:39 -1291.922907 8.6433 BFGS: 56 14:20:39 -1293.308957 8.6300 BFGS: 57 14:20:40 -1294.693433 8.6166 BFGS: 58 14:20:40 -1296.076260 8.6031 BFGS: 59 14:20:40 -1297.457424 8.5896 BFGS: 60 14:20:40 -1298.837163 8.5767 BFGS: 61 14:20:40 -1300.215133 8.5632 BFGS: 62 14:20:41 -1301.591290 8.5496 BFGS: 63 14:20:41 -1302.965662 8.5360 BFGS: 64 14:20:41 -1304.338266 8.5224 BFGS: 65 14:20:41 -1305.709155 8.5096 BFGS: 66 14:20:42 -1307.078241 8.4962 BFGS: 67 14:20:42 -1308.446010 8.4827 BFGS: 68 14:20:42 -1309.812356 8.4693 BFGS: 69 14:20:42 -1311.177413 8.4559 BFGS: 70 14:20:43 -1312.541063 8.4425 BFGS: 71 14:20:43 -1313.903418 8.4292 BFGS: 72 14:20:43 -1315.264605 8.4160 BFGS: 73 14:20:43 -1316.624864 8.4029 BFGS: 74 14:20:44 -1317.984188 8.3899 BFGS: 75 14:20:44 -1319.342797 8.3776 BFGS: 76 14:20:44 -1320.700785 8.3649 BFGS: 77 14:20:44 -1322.058455 8.3523 BFGS: 78 14:20:45 -1323.415938 8.3396 BFGS: 79 14:20:45 -1324.773365 8.3279 BFGS: 80 14:20:45 -1326.130816 8.3153 BFGS: 81 14:20:45 -1327.488483 8.3034 BFGS: 82 14:20:46 -1328.846694 8.2910 BFGS: 83 14:20:46 -1330.205202 8.2787 BFGS: 84 14:20:46 -1331.564094 8.2664 BFGS: 85 14:20:46 -1332.923429 8.2541 BFGS: 86 14:20:47 -1334.283224 8.2418 BFGS: 87 14:20:47 -1335.643450 8.2294 BFGS: 88 14:20:47 -1337.005137 8.2171 BFGS: 89 14:20:47 -1338.371172 8.2048 BFGS: 90 14:20:48 -1339.745805 8.1939 BFGS: 91 14:20:48 -1341.134790 8.1839 BFGS: 92 14:20:48 -1342.546254 8.1746 BFGS: 93 14:20:48 -1343.993485 8.1687 BFGS: 94 14:20:48 -1345.492150 8.1651 BFGS: 95 14:20:49 -1347.046139 8.1652 BFGS: 96 14:20:49 -1348.636883 8.1666 BFGS: 97 14:20:49 -1350.254876 8.1694 BFGS: 98 14:20:49 -1351.900550 8.1737 BFGS: 99 14:20:49 -1353.575101 8.1781 BFGS: 100 14:20:50 -1355.281211 8.1828 BFGS: 101 14:20:50 -1357.023658 8.1871 BFGS: 102 14:20:50 -1358.801613 8.1937 BFGS: 103 14:20:50 -1360.608227 8.1985 BFGS: 104 14:20:50 -1362.428343 8.2025 BFGS: 105 14:20:50 -1364.230707 8.2023 BFGS: 106 14:20:51 -1365.920499 8.1962 BFGS: 107 14:20:51 -1367.495463 8.1866 BFGS: 108 14:20:51 -1368.990863 8.1730 BFGS: 109 14:20:51 -1370.433572 8.1579 BFGS: 110 14:20:51 -1371.841741 8.1419 BFGS: 111 14:20:52 -1373.226583 8.1253 BFGS: 112 14:20:52 -1374.595608 8.1093 BFGS: 113 14:20:52 -1375.953033 8.0924 BFGS: 114 14:20:52 -1377.302201 8.0750 BFGS: 115 14:20:52 -1378.644960 8.0575 BFGS: 116 14:20:52 -1379.982044 8.0400 BFGS: 117 14:20:53 -1381.314736 8.0224 BFGS: 118 14:20:53 -1382.643927 8.0048 BFGS: 119 14:20:53 -1383.970255 7.9878 BFGS: 120 14:20:53 -1385.294444 7.9707 BFGS: 121 14:20:53 -1386.616652 7.9537 BFGS: 122 14:20:54 -1387.937155 7.9360 BFGS: 123 14:20:54 -1389.255851 7.9182 BFGS: 124 14:20:54 -1390.572926 7.9003 BFGS: 125 14:20:54 -1391.888531 7.8830 BFGS: 126 14:20:55 -1393.203090 7.8651 BFGS: 127 14:20:55 -1394.516000 7.8475 BFGS: 128 14:20:55 -1395.828231 7.8298 BFGS: 129 14:20:55 -1397.139247 7.8121 BFGS: 130 14:20:55 -1398.448394 7.7944 BFGS: 131 14:20:56 -1399.756961 7.7762 BFGS: 132 14:20:56 -1401.064078 7.7578 BFGS: 133 14:20:56 -1402.369747 7.7392 BFGS: 134 14:20:56 -1403.673498 7.7206 BFGS: 135 14:20:56 -1404.975450 7.7027 BFGS: 136 14:20:57 -1406.275380 7.6846 BFGS: 137 14:20:57 -1407.574854 7.6659 BFGS: 138 14:20:57 -1408.872490 7.6473 BFGS: 139 14:20:57 -1410.167424 7.6285 BFGS: 140 14:20:58 -1411.461239 7.6094 BFGS: 141 14:20:58 -1412.753614 7.5902 BFGS: 142 14:20:58 -1414.044672 7.5710 BFGS: 143 14:20:58 -1415.335419 7.5519 BFGS: 144 14:20:58 -1416.624576 7.5326 BFGS: 145 14:20:58 -1417.912518 7.5135 BFGS: 146 14:20:58 -1419.199825 7.4953 BFGS: 147 14:20:59 -1420.486873 7.4757 BFGS: 148 14:20:59 -1421.772341 7.4560 BFGS: 149 14:20:59 -1423.056764 7.4362 BFGS: 150 14:20:59 -1424.340370 7.4163 BFGS: 151 14:20:59 -1425.623325 7.3965 BFGS: 152 14:20:59 -1426.905567 7.3770 BFGS: 153 14:21:00 -1428.187805 7.3573 BFGS: 154 14:21:00 -1429.469223 7.3371 BFGS: 155 14:21:00 -1430.750997 7.3168 BFGS: 156 14:21:00 -1432.032339 7.2965 BFGS: 157 14:21:00 -1433.313655 7.2763 BFGS: 158 14:21:00 -1434.594860 7.2560 BFGS: 159 14:21:01 -1435.876563 7.2357 BFGS: 160 14:21:01 -1437.158404 7.2153 BFGS: 161 14:21:01 -1438.440170 7.1949 BFGS: 162 14:21:01 -1439.722080 7.1743 BFGS: 163 14:21:01 -1441.004299 7.1538 BFGS: 164 14:21:01 -1442.286739 7.1331 BFGS: 165 14:21:01 -1443.569336 7.1125 BFGS: 166 14:21:02 -1444.851398 7.0917 BFGS: 167 14:21:02 -1446.134397 7.0711 BFGS: 168 14:21:02 -1447.417099 7.0501 BFGS: 169 14:21:02 -1448.700989 7.0291 BFGS: 170 14:21:02 -1449.985498 7.0082 BFGS: 171 14:21:02 -1451.271858 6.9933 BFGS: 172 14:21:02 -1452.558403 6.9804 BFGS: 173 14:21:03 -1453.847172 6.9666 BFGS: 174 14:21:03 -1455.135990 6.9530 BFGS: 175 14:21:03 -1456.426854 6.9392 BFGS: 176 14:21:03 -1457.719191 6.9256 BFGS: 177 14:21:03 -1459.013354 6.9119 BFGS: 178 14:21:03 -1460.309306 6.8984 BFGS: 179 14:21:03 -1461.607627 6.8853 BFGS: 180 14:21:04 -1462.908255 6.8725 BFGS: 181 14:21:04 -1464.212530 6.8593 BFGS: 182 14:21:04 -1465.519544 6.8460 BFGS: 183 14:21:04 -1466.830335 6.8329 BFGS: 184 14:21:04 -1468.144106 6.8199 BFGS: 185 14:21:04 -1469.461850 6.8084 BFGS: 186 14:21:05 -1470.785447 6.7958 BFGS: 187 14:21:05 -1472.112902 6.7839 BFGS: 188 14:21:05 -1473.446984 6.7735 BFGS: 189 14:21:05 -1474.787232 6.7621 BFGS: 190 14:21:05 -1476.134377 6.7507 BFGS: 191 14:21:05 -1477.488978 6.7399 BFGS: 192 14:21:05 -1478.852712 6.7288 BFGS: 193 14:21:06 -1480.224821 6.7182 BFGS: 194 14:21:06 -1481.608105 6.7087 BFGS: 195 14:21:06 -1483.002704 6.7000 BFGS: 196 14:21:06 -1484.411354 6.6922 BFGS: 197 14:21:06 -1485.834028 6.6917 BFGS: 198 14:21:06 -1487.274851 6.6930 BFGS: 199 14:21:07 -1488.733908 6.6945 BFGS: 200 14:21:07 -1490.215938 6.6988 BFGS: 201 14:21:07 -1491.721153 6.7040 BFGS: 202 14:21:07 -1493.255387 6.7104 BFGS: 203 14:21:07 -1494.818483 6.7181 BFGS: 204 14:21:07 -1496.418419 6.7296 BFGS: 205 14:21:08 -1498.054866 6.7414 BFGS: 206 14:21:08 -1499.736351 6.7565 BFGS: 207 14:21:08 -1501.462267 6.7734 BFGS: 208 14:21:08 -1503.241578 6.7935 BFGS: 209 14:21:08 -1505.072645 6.8163 BFGS: 210 14:21:08 -1506.964244 6.8424 BFGS: 211 14:21:09 -1508.909801 6.8703 BFGS: 212 14:21:09 -1510.921348 6.9032 BFGS: 213 14:21:09 -1512.986525 6.9365 BFGS: 214 14:21:09 -1515.118372 6.9741 BFGS: 215 14:21:09 -1517.302253 7.0102 BFGS: 216 14:21:09 -1519.553512 7.0526 BFGS: 217 14:21:09 -1521.850039 7.0940 BFGS: 218 14:21:10 -1524.218593 7.1418 BFGS: 219 14:21:10 -1526.623293 7.1869 BFGS: 220 14:21:10 -1529.113634 7.2417 BFGS: 221 14:21:10 -1531.603553 7.2870 BFGS: 222 14:21:10 -1533.764641 7.3006 BFGS: 223 14:21:10 -1536.414249 7.3617 BFGS: 224 14:21:11 -1539.023278 7.4164 BFGS: 225 14:21:11 -1541.755343 7.4802 BFGS: 226 14:21:11 -1544.516682 7.5428 BFGS: 227 14:21:11 -1547.374036 7.6243 BFGS: 228 14:21:11 -1550.257810 7.7089 BFGS: 229 14:21:11 -1553.226629 7.8028 BFGS: 230 14:21:11 -1556.199036 7.8906 BFGS: 231 14:21:12 -1559.265521 7.9900 BFGS: 232 14:21:12 -1562.281800 8.0792 BFGS: 233 14:21:12 -1565.395101 8.1823 BFGS: 234 14:21:12 -1568.490896 8.2807 BFGS: 235 14:21:12 -1571.580209 8.3804 BFGS: 236 14:21:12 -1574.372788 8.4812 BFGS: 237 14:21:12 -1577.559386 8.5636 BFGS: 238 14:21:13 -1580.425744 8.6349 BFGS: 239 14:21:13 -1583.251891 8.7025 BFGS: 240 14:21:13 -1586.058890 8.7689 BFGS: 241 14:21:13 -1588.842979 8.8346 BFGS: 242 14:21:13 -1591.599985 8.8977 BFGS: 243 14:21:13 -1594.324088 8.9593 BFGS: 244 14:21:14 -1597.014039 9.0187 BFGS: 245 14:21:14 -1599.670032 9.0774 BFGS: 246 14:21:14 -1602.292169 9.1330 BFGS: 247 14:21:14 -1604.880872 9.1882 BFGS: 248 14:21:14 -1607.438627 9.2415 BFGS: 249 14:21:14 -1609.965359 9.2924 BFGS: 250 14:21:14 -1612.465231 9.3434 BFGS: 251 14:21:15 -1614.940232 9.3919 BFGS: 252 14:21:15 -1617.390812 9.4394 BFGS: 253 14:21:15 -1619.818965 9.4868 BFGS: 254 14:21:15 -1622.225236 9.5331 BFGS: 255 14:21:15 -1624.611907 9.5781 BFGS: 256 14:21:15 -1626.980086 9.6223 BFGS: 257 14:21:16 -1629.331672 9.6659 BFGS: 258 14:21:16 -1631.669464 9.7107 BFGS: 259 14:21:16 -1633.991857 9.7548 BFGS: 260 14:21:16 -1636.301956 9.7982 BFGS: 261 14:21:16 -1638.600536 9.8408 BFGS: 262 14:21:16 -1640.888693 9.8833 BFGS: 263 14:21:16 -1643.167898 9.9243 BFGS: 264 14:21:17 -1645.440232 9.9658 BFGS: 265 14:21:17 -1647.705772 10.0064 BFGS: 266 14:21:17 -1649.967490 10.0469 BFGS: 267 14:21:17 -1652.224025 10.0876 BFGS: 268 14:21:17 -1654.479209 10.1279 BFGS: 269 14:21:17 -1656.730112 10.1676 BFGS: 270 14:21:18 -1658.981171 10.2066 BFGS: 271 14:21:18 -1661.229639 10.2453 BFGS: 272 14:21:18 -1663.477835 10.2838 BFGS: 273 14:21:18 -1665.724993 10.3223 BFGS: 274 14:21:18 -1667.971432 10.3599 BFGS: 275 14:21:18 -1670.216955 10.3975 BFGS: 276 14:21:18 -1672.462043 10.4341 BFGS: 277 14:21:19 -1674.706671 10.4697 BFGS: 278 14:21:19 -1676.951036 10.5051 BFGS: 279 14:21:19 -1679.194257 10.5391 BFGS: 280 14:21:19 -1681.435464 10.5729 BFGS: 281 14:21:19 -1683.673812 10.6059 BFGS: 282 14:21:19 -1685.908836 10.6378 BFGS: 283 14:21:20 -1688.139844 10.6691 BFGS: 284 14:21:20 -1690.367259 10.6993 BFGS: 285 14:21:20 -1692.590391 10.7270 BFGS: 286 14:21:20 -1694.811353 10.7556 BFGS: 287 14:21:20 -1697.028229 10.7827 BFGS: 288 14:21:20 -1699.241047 10.8097 BFGS: 289 14:21:20 -1701.449296 10.8349 BFGS: 290 14:21:21 -1703.654190 10.8594 BFGS: 291 14:21:21 -1705.854764 10.8831 BFGS: 292 14:21:21 -1708.051825 10.9053 BFGS: 293 14:21:21 -1710.246389 10.9271 BFGS: 294 14:21:21 -1712.437361 10.9467 BFGS: 295 14:21:21 -1714.625772 10.9655 BFGS: 296 14:21:22 -1716.812093 10.9832 BFGS: 297 14:21:22 -1718.996738 11.0001 BFGS: 298 14:21:22 -1721.178359 11.0162 BFGS: 299 14:21:22 -1723.356790 11.0309 BFGS: 300 14:21:22 -1725.532857 11.0439 BFGS: 301 14:21:22 -1727.705601 11.0559 BFGS: 302 14:21:23 -1729.875307 11.0664 BFGS: 303 14:21:23 -1732.041192 11.0748 BFGS: 304 14:21:23 -1734.204212 11.0830 BFGS: 305 14:21:23 -1736.362967 11.0908 BFGS: 306 14:21:23 -1738.516704 11.0962 BFGS: 307 14:21:24 -1740.665101 11.1009 BFGS: 308 14:21:24 -1742.808395 11.1046 BFGS: 309 14:21:24 -1744.945507 11.1065 BFGS: 310 14:21:24 -1747.077191 11.1071 BFGS: 311 14:21:25 -1749.203642 11.1071 BFGS: 312 14:21:25 -1751.322953 11.1055 BFGS: 313 14:21:25 -1753.435780 11.1026 BFGS: 314 14:21:25 -1755.541566 11.0987 BFGS: 315 14:21:25 -1757.639468 11.0931 BFGS: 316 14:21:26 -1759.730523 11.0863 BFGS: 317 14:21:26 -1761.815011 11.0788 BFGS: 318 14:21:26 -1763.893385 11.0709 BFGS: 319 14:21:26 -1765.966068 11.0608 BFGS: 320 14:21:27 -1768.032998 11.0502 BFGS: 321 14:21:27 -1770.094777 11.0391 BFGS: 322 14:21:27 -1772.150502 11.0261 BFGS: 323 14:21:27 -1774.202768 11.0135 BFGS: 324 14:21:27 -1776.250236 10.9998 BFGS: 325 14:21:28 -1778.293293 10.9847 BFGS: 326 14:21:28 -1780.331394 10.9681 BFGS: 327 14:21:28 -1782.366124 10.9518 BFGS: 328 14:21:28 -1784.396474 10.9347 BFGS: 329 14:21:29 -1786.423155 10.9155 BFGS: 330 14:21:29 -1788.445777 10.8953 BFGS: 331 14:21:29 -1790.465605 10.8737 BFGS: 332 14:21:29 -1792.481698 10.8525 BFGS: 333 14:21:29 -1794.495261 10.8290 BFGS: 334 14:21:30 -1796.505284 10.8065 BFGS: 335 14:21:30 -1798.513163 10.7816 BFGS: 336 14:21:30 -1800.516971 10.7568 BFGS: 337 14:21:30 -1802.518744 10.7297 BFGS: 338 14:21:31 -1804.517061 10.7031 BFGS: 339 14:21:31 -1806.513243 10.6747 BFGS: 340 14:21:31 -1808.506406 10.6471 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BFGS: 766 14:22:31 -2522.452006 25.7304 BFGS: 767 14:22:32 -2523.777485 25.9717 BFGS: 768 14:22:32 -2525.108980 26.1987 BFGS: 769 14:22:32 -2526.446522 26.4269 BFGS: 770 14:22:32 -2527.782328 26.6509 BFGS: 771 14:22:32 -2529.114847 26.8739 BFGS: 772 14:22:32 -2530.448150 27.0894 BFGS: 773 14:22:32 -2531.792053 27.2936 BFGS: 774 14:22:32 -2533.166552 27.4871 BFGS: 775 14:22:32 -2534.609861 27.6463 BFGS: 776 14:22:33 -2536.176705 27.7822 BFGS: 777 14:22:33 -2537.702252 27.9287 BFGS: 778 14:22:33 -2539.348035 28.0519 BFGS: 779 14:22:33 -2540.963286 28.1565 BFGS: 780 14:22:33 -2542.682470 28.2467 BFGS: 781 14:22:33 -2544.386676 28.3222 BFGS: 782 14:22:33 -2546.141679 28.4141 BFGS: 783 14:22:33 -2547.904372 28.5086 BFGS: 784 14:22:33 -2549.653917 28.6037 BFGS: 785 14:22:34 -2551.332945 28.7382 BFGS: 786 14:22:34 -2552.813603 28.8348 BFGS: 787 14:22:34 -2554.531822 28.9991 BFGS: 788 14:22:34 -2556.286623 29.1005 BFGS: 789 14:22:34 -2558.149932 29.2516 BFGS: 790 14:22:34 -2560.180649 29.3880 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14:25:10 -3898.205508 1.4474 BFGS: 2001 14:25:10 -3898.236526 1.4708 BFGS: 2002 14:25:10 -3898.279649 1.4807 BFGS: 2003 14:25:10 -3898.335752 1.4803 BFGS: 2004 14:25:10 -3898.403622 1.4722 BFGS: 2005 14:25:10 -3898.481336 1.4607 BFGS: 2006 14:25:11 -3898.567849 1.4512 BFGS: 2007 14:25:11 -3898.661323 1.4309 BFGS: 2008 14:25:11 -3898.760729 1.4002 BFGS: 2009 14:25:11 -3898.863507 1.3692 BFGS: 2010 14:25:11 -3898.971473 1.3364 BFGS: 2011 14:25:11 -3899.080593 1.3010 BFGS: 2012 14:25:11 -3899.191009 1.2593 BFGS: 2013 14:25:12 -3899.298910 1.2216 BFGS: 2014 14:25:12 -3899.402997 1.1758 BFGS: 2015 14:25:12 -3899.500974 1.1252 BFGS: 2016 14:25:12 -3899.589136 1.0755 BFGS: 2017 14:25:12 -3899.669927 1.0174 BFGS: 2018 14:25:12 -3899.735642 0.9577 BFGS: 2019 14:25:12 -3899.785564 0.8893 BFGS: 2020 14:25:13 -3899.811807 0.8278 BFGS: 2021 14:25:13 -3899.817682 0.8037 BFGS: 2022 14:25:13 -3899.823379 0.8070 BFGS: 2023 14:25:13 -3899.826887 0.7986 BFGS: 2024 14:25:13 -3899.829498 0.8245 BFGS: 2025 14:25:13 -3899.830893 0.8352 BFGS: 2026 14:25:13 -3899.831665 0.8389 BFGS: 2027 14:25:13 -3899.832126 0.8376 BFGS: 2028 14:25:14 -3899.832455 0.8316 BFGS: 2029 14:25:14 -3899.832645 0.8256 BFGS: 2030 14:25:14 -3899.832750 0.8208 BFGS: 2031 14:25:14 -3899.832806 0.8188 BFGS: 2032 14:25:14 -3899.832837 0.8181 BFGS: 2033 14:25:14 -3899.832855 0.8189 BFGS: 2034 14:25:14 -3899.832867 0.8202 BFGS: 2035 14:25:15 -3899.832872 0.8214 BFGS: 2036 14:25:15 -3899.832876 0.8222 BFGS: 2037 14:25:15 -3899.832877 0.8226 BFGS: 2038 14:25:15 -3899.832878 0.8227 BFGS: 2039 14:25:15 -3899.832879 0.8226 BFGS: 2040 14:25:15 -3899.832879 0.8224 BFGS: 2041 14:25:15 -3899.832879 0.8223 BFGS: 2042 14:25:15 -3899.832879 0.8221 BFGS: 2043 14:25:16 -3899.832879 0.8221 BFGS: 2044 14:25:16 -3899.832879 0.8221 BFGS: 2045 14:25:16 -3899.832879 0.8221 BFGS: 2046 14:25:16 -3899.832880 0.8221 BFGS: 2047 14:25:16 -3899.832880 0.8222 BFGS: 2048 14:25:16 -3899.832881 0.8223 BFGS: 2049 14:25:16 -3899.832882 0.8223 BFGS: 2050 14:25:17 -3899.832887 0.8224 BFGS: 2051 14:25:17 -3899.832898 0.8224 BFGS: 2052 14:25:17 -3899.832926 0.8224 BFGS: 2053 14:25:17 -3899.832998 0.8220 BFGS: 2054 14:25:17 -3899.833181 0.8211 BFGS: 2055 14:25:17 -3899.833647 0.8191 BFGS: 2056 14:25:17 -3899.834830 0.8147 BFGS: 2057 14:25:18 -3899.837828 0.8058 BFGS: 2058 14:25:18 -3899.845408 0.8219 BFGS: 2059 14:25:18 -3899.864410 0.9112 BFGS: 2060 14:25:18 -3899.903986 1.0061 BFGS: 2061 14:25:18 -3899.948767 1.0544 BFGS: 2062 14:25:18 -3900.000432 1.0750 BFGS: 2063 14:25:18 -3900.056875 1.0772 BFGS: 2064 14:25:19 -3900.116161 1.0670 BFGS: 2065 14:25:19 -3900.177646 1.0467 BFGS: 2066 14:25:19 -3900.238084 1.0202 BFGS: 2067 14:25:19 -3900.298244 0.9896 BFGS: 2068 14:25:19 -3900.359716 0.9526 BFGS: 2069 14:25:19 -3900.419160 0.9125 BFGS: 2070 14:25:19 -3900.477252 0.8678 BFGS: 2071 14:25:20 -3900.533686 0.8197 BFGS: 2072 14:25:20 -3900.587329 0.7707 BFGS: 2073 14:25:20 -3900.638574 0.7183 BFGS: 2074 14:25:20 -3900.686966 0.6638 BFGS: 2075 14:25:20 -3900.731546 0.6100 BFGS: 2076 14:25:20 -3900.772436 0.5552 BFGS: 2077 14:25:20 -3900.810008 0.4982 BFGS: 2078 14:25:21 -3900.843373 0.4425 BFGS: 2079 14:25:21 -3900.873596 0.3830 BFGS: 2080 14:25:21 -3900.899043 0.3255 BFGS: 2081 14:25:21 -3900.920858 0.2639 BFGS: 2082 14:25:21 -3900.937976 0.2031 BFGS: 2083 14:25:21 -3900.950954 0.1397 BFGS: 2084 14:25:21 -3900.959074 0.0766 BFGS: 2085 14:25:22 -3900.962439 0.0104 BFGS: 2086 14:25:22 -3900.962503 0.0031 BFGS: 2087 14:25:22 -3900.962506 0.0019 BFGS: 2088 14:25:22 -3900.962507 0.0009 BFGS: 2089 14:25:22 -3900.962507 0.0005 BFGS: 2090 14:25:22 -3900.962507 0.0003 BFGS: 2091 14:25:22 -3900.962507 0.0001 BFGS: 2092 14:25:23 -3900.962507 0.0001 BFGS: 2093 14:25:23 -3900.962507 0.0000 BFGS: 2094 14:25:23 -3900.962507 0.0000 BFGS: 2095 14:25:23 -3900.962507 0.0000 BFGS: 2096 14:25:23 -3900.962507 0.0000 BFGS: 2097 14:25:23 -3900.962507 0.0000 BFGS: 2098 14:25:23 -3900.962507 0.0000 BFGS: 2099 14:25:24 -3900.962507 0.0000 BFGS: 2100 14:25:24 -3900.962507 0.0000 BFGS: 2101 14:25:24 -3900.962507 0.0000 BFGS: 2102 14:25:24 -3900.962507 0.0000 BFGS: 2103 14:25:24 -3900.962507 0.0000 BFGS: 2104 14:25:24 -3900.962507 0.0000 BFGS: 2105 14:25:24 -3900.962507 0.0000 BFGS: 2106 14:25:25 -3900.962507 0.0000 BFGS: 2107 14:25:25 -3900.962507 0.0000 BFGS: 2108 14:25:25 -3900.962507 0.0000 BFGS: 2109 14:25:25 -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