element(s): ['C'] AFLOW prototype label: A_cF240_202_h2i Parameter names: ['a', 'y1', 'z1', 'x2', 'y2', 'z2', 'x3', 'y3', 'z3'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['14.9028', '0.54695135', '0.26622863', '0.59565647', '0.79644753', '0.57883118', '0.67452263', '0.34523288', '0.048719901'] model name: ThreeBodyBondOrder_KDS_KhorDasSarma_1988_C__MO_454320668790_000 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C'] representative atom coordinates = [[0. 0.04695135 0.76622863] [0.59565647 0.79644753 0.57883118] [0.67452263 0.34523288 0.0487199 ]] spacegroup = 202 cell = [[14.9028, 0, 0], [0, 14.9028, 0], [0, 0, 14.9028]] ========================================= Step Time Energy fmax BFGS: 0 14:13:53 767.352828 15.9126 BFGS: 1 14:13:53 -1241.322718 7.6289 BFGS: 2 14:13:53 -1294.356863 2.4374 BFGS: 3 14:13:54 -1304.337219 2.4403 BFGS: 4 14:13:56 -2143.115030 7.4059 BFGS: 5 14:13:57 -1310.030499 1.9238 BFGS: 6 14:13:58 -1313.095776 1.7991 BFGS: 7 14:14:00 -1654.106284 3.5279 BFGS: 8 14:14:01 -1659.207160 2.6634 BFGS: 9 14:14:03 -1968.518105 5.2667 BFGS: 10 14:14:04 -1978.821644 6.7777 BFGS: 11 14:14:07 -1327.284709 12.2245 BFGS: 12 14:14:08 -1240.922377 34.9415 BFGS: 13 14:14:10 -1678.786409 2.8520 BFGS: 14 14:14:11 -1374.120382 8.3538 BFGS: 15 14:14:12 -1004.428637 10.5582 BFGS: 16 14:14:14 -1389.504746 7.1219 BFGS: 17 14:14:16 -1400.376391 6.0674 BFGS: 18 14:14:17 -1407.973994 4.5372 BFGS: 19 14:14:19 -1414.401246 3.7089 BFGS: 20 14:14:20 -1427.011913 2.5956 BFGS: 21 14:14:21 -1436.156726 2.8996 BFGS: 22 14:14:22 -1442.567980 2.6778 BFGS: 23 14:14:24 -1448.292349 3.0469 BFGS: 24 14:14:25 -1455.474268 4.4981 BFGS: 25 14:14:26 -1103.198718 21.5418 BFGS: 26 14:14:27 -1769.219229 15.0617 BFGS: 27 14:14:29 -1872.962235 22.4780 BFGS: 28 14:14:30 -1644.449887 15.7987 BFGS: 29 14:14:32 -1720.286402 9.6414 BFGS: 30 14:14:33 -1331.510715 12.0426 BFGS: 31 14:14:35 -1364.281288 11.9794 BFGS: 32 14:14:36 -1553.244171 6.7971 BFGS: 33 14:14:37 -1573.623406 5.6280 BFGS: 34 14:14:39 -1586.347520 4.5395 BFGS: 35 14:14:41 -1595.533037 3.9361 BFGS: 36 14:14:43 -1603.774914 4.2648 BFGS: 37 14:14:44 -1612.151222 4.4871 BFGS: 38 14:14:46 -1620.799433 4.5370 BFGS: 39 14:14:48 -1453.923014 9.3358 BFGS: 40 14:14:50 -1460.238662 8.5739 BFGS: 41 14:14:52 -1021.929181 17.2221 BFGS: 42 14:14:53 -1048.576881 14.3871 BFGS: 43 14:14:56 -1466.099259 7.5452 BFGS: 44 14:14:57 -1075.088518 12.9363 BFGS: 45 14:14:59 -1081.739189 15.5257 BFGS: 46 14:15:01 -1089.463387 17.5587 BFGS: 47 14:15:02 -1100.560025 18.3729 BFGS: 48 14:15:04 -1115.418058 17.5911 BFGS: 49 14:15:05 -1564.402675 8.1143 BFGS: 50 14:15:07 -1583.615176 6.7703 BFGS: 51 14:15:09 -1599.230276 5.6896 BFGS: 52 14:15:11 -1612.435748 5.3452 BFGS: 53 14:15:13 -1462.894153 7.6700 BFGS: 54 14:15:15 -1466.614846 7.0930 BFGS: 55 14:15:17 -1094.626199 15.0224 BFGS: 56 14:15:18 -1472.051343 4.5852 BFGS: 57 14:15:20 -1472.792190 4.1224 BFGS: 58 14:15:22 -1093.104511 18.6922 BFGS: 59 14:15:23 -1107.559433 14.8198 BFGS: 60 14:15:25 -1600.302737 5.5718 BFGS: 61 14:15:26 -1610.234316 5.1730 BFGS: 62 14:15:28 -1460.843249 8.1825 BFGS: 63 14:15:31 -1079.863936 13.9020 BFGS: 64 14:15:32 -1469.402355 6.3899 BFGS: 65 14:15:33 -1472.842712 5.2661 BFGS: 66 14:15:34 -1091.634554 18.4193 BFGS: 67 14:15:35 -1105.878453 14.6597 BFGS: 68 14:15:37 -1604.194807 5.4088 BFGS: 69 14:15:38 -1613.465059 5.0734 BFGS: 70 14:15:40 -1461.787267 8.3723 BFGS: 71 14:15:42 -1075.395457 14.0379 BFGS: 72 14:15:43 -1470.620580 6.4599 BFGS: 73 14:15:46 -1474.144750 5.2370 BFGS: 74 14:15:47 -1090.722826 18.3675 BFGS: 75 14:15:49 -1103.779726 15.0849 BFGS: 76 14:15:50 -1461.646319 6.2985 BFGS: 77 14:15:51 -1467.163510 5.2942 BFGS: 78 14:15:53 -1103.405951 17.1366 BFGS: 79 14:15:54 -1470.389825 4.5490 BFGS: 80 14:15:56 -1472.303664 4.1001 BFGS: 81 14:15:57 -1175.854230 20.3695 BFGS: 82 14:15:58 -1474.808995 3.4788 BFGS: 83 14:16:00 -1476.338425 3.0796 BFGS: 84 14:16:01 -1167.137953 21.0770 BFGS: 85 14:16:02 -1104.585775 16.1833 BFGS: 86 14:16:04 -1470.536324 4.4396 BFGS: 87 14:16:06 -1472.713724 4.0496 BFGS: 88 14:16:08 -1192.551659 17.0415 BFGS: 89 14:16:10 -1474.873847 3.5464 BFGS: 90 14:16:12 -1476.114646 3.2426 BFGS: 91 14:16:13 -1186.696593 18.4204 BFGS: 92 14:16:15 -1570.822463 3.0521 BFGS: 93 14:16:17 -1199.949838 16.8916 BFGS: 94 14:16:19 -1204.543641 17.2666 BFGS: 95 14:16:21 -1216.430730 17.5488 BFGS: 96 14:16:22 -1556.306869 2.6550 BFGS: 97 14:16:24 -1560.748679 2.8403 BFGS: 98 14:16:26 -1564.733188 3.0490 BFGS: 99 14:16:27 -1568.449607 3.0997 BFGS: 100 14:16:29 -1229.277795 15.1594 BFGS: 101 14:16:31 -1232.396737 14.3326 BFGS: 102 14:16:32 -1240.810172 12.6460 BFGS: 103 14:16:34 -1252.857472 11.0893 BFGS: 104 14:16:35 -1324.704428 13.4970 BFGS: 105 14:16:37 -1349.693625 11.7558 BFGS: 106 14:16:39 -1370.145709 9.7240 BFGS: 107 14:16:40 -1387.751009 8.0807 BFGS: 108 14:16:41 -1404.508929 8.8913 BFGS: 109 14:16:43 -1422.659903 14.4343 BFGS: 110 14:16:45 -1439.748045 20.6171 BFGS: 111 14:16:46 -1454.999814 23.2597 BFGS: 112 14:16:47 -1466.516957 19.9612 BFGS: 113 14:16:48 -1483.687308 17.2950 BFGS: 114 14:16:50 -1515.001002 16.7331 BFGS: 115 14:16:51 -1529.036951 17.9884 BFGS: 116 14:16:52 -1548.141583 16.6733 BFGS: 117 14:16:54 -1476.430036 11.2641 BFGS: 118 14:16:55 -1495.885634 5.2953 BFGS: 119 14:16:57 -1497.543638 8.4939 BFGS: 120 14:16:59 -1505.645948 6.2658 BFGS: 121 14:17:01 -1492.759606 5.8329 BFGS: 122 14:17:04 -1796.908663 7.3006 BFGS: 123 14:17:05 -1810.341871 4.5588 BFGS: 124 14:17:07 -1477.925292 10.8190 BFGS: 125 14:17:09 -1813.614506 4.1011 BFGS: 126 14:17:10 -1491.069553 9.2439 BFGS: 127 14:17:11 -1494.303749 8.8139 BFGS: 128 14:17:13 -1419.831674 7.0277 BFGS: 129 14:17:15 -1425.870979 5.8532 BFGS: 130 14:17:16 -1518.702146 3.1197 BFGS: 131 14:17:17 -1525.104325 1.6266 BFGS: 132 14:17:19 -1526.634795 1.0391 BFGS: 133 14:17:21 -1436.202287 4.2868 BFGS: 134 14:17:23 -1437.479240 3.8914 BFGS: 135 14:17:25 -1439.808566 2.9256 BFGS: 136 14:17:27 -1523.310521 2.4844 BFGS: 137 14:17:29 -1525.368888 1.9140 BFGS: 138 14:17:31 -1436.902148 4.1284 BFGS: 139 14:17:33 -1526.640435 1.3798 BFGS: 140 14:17:35 -1527.036552 1.1061 BFGS: 141 14:17:37 -1436.586219 4.2646 BFGS: 142 14:17:38 -1439.105695 3.4310 BFGS: 143 14:17:40 -1522.297505 2.9917 BFGS: 144 14:17:41 -1525.564945 1.9740 BFGS: 145 14:17:42 -1436.013080 4.4488 BFGS: 146 14:17:44 -1526.706661 1.3894 BFGS: 147 14:17:47 -1527.127397 1.0760 BFGS: 148 14:17:48 -1435.785765 4.5481 BFGS: 149 14:17:49 -1439.036503 3.5004 BFGS: 150 14:17:51 -1521.750695 3.1890 BFGS: 151 14:17:52 -1525.401925 2.0593 BFGS: 152 14:17:54 -1435.139939 4.7467 BFGS: 153 14:17:55 -1526.735682 1.3922 BFGS: 154 14:17:56 -1527.219224 1.0352 BFGS: 155 14:17:58 -1435.458181 4.6691 BFGS: 156 14:18:00 -1438.977044 3.5517 BFGS: 157 14:18:01 -1521.669118 3.1970 BFGS: 158 14:18:02 -1525.395144 2.0650 BFGS: 159 14:18:04 -1434.689912 4.8936 BFGS: 160 14:18:06 -1526.789471 1.3777 BFGS: 161 14:18:08 -1527.289820 1.0077 BFGS: 162 14:18:10 -1435.437355 4.6840 BFGS: 163 14:18:12 -1438.976301 3.5728 BFGS: 164 14:18:14 -1765.666182 10.1583 BFGS: 165 14:18:15 -1775.911985 8.6172 BFGS: 166 14:18:16 -1793.248575 6.4532 BFGS: 167 14:18:18 -1813.135308 4.3989 BFGS: 168 14:18:19 -1364.941816 16.4142 BFGS: 169 14:18:20 -1406.681237 9.4556 BFGS: 170 14:18:22 -1800.007983 7.0348 BFGS: 171 14:18:23 -1509.568315 6.1930 BFGS: 172 14:18:25 -1422.315726 5.2396 BFGS: 173 14:18:27 -1431.497516 4.1659 BFGS: 174 14:18:30 -1776.575059 9.2351 BFGS: 175 14:18:31 -1519.955513 3.1905 BFGS: 176 14:18:32 -1436.140984 3.2866 BFGS: 177 14:18:35 -1523.708460 2.3191 BFGS: 178 14:18:37 -1525.684314 1.5521 BFGS: 179 14:18:39 -1527.065895 1.2499 BFGS: 180 14:18:40 -1527.339448 1.0277 BFGS: 181 14:18:42 -1436.856490 4.2657 BFGS: 182 14:18:44 -1439.407354 3.4826 BFGS: 183 14:18:45 -1768.886071 9.8582 BFGS: 184 14:18:47 -1774.344868 8.7137 BFGS: 185 14:18:49 -1786.640033 7.2898 BFGS: 186 14:18:50 -1491.375044 7.6005 BFGS: 187 14:18:51 -1508.797905 5.6906 BFGS: 188 14:18:53 -1432.147643 3.9675 BFGS: 189 14:18:54 -1524.270523 2.2491 BFGS: 190 14:18:55 -1770.537819 10.0188 BFGS: 191 14:18:56 -1525.667108 1.7817 BFGS: 192 14:18:58 -1438.698143 3.3858 BFGS: 193 14:18:59 -1526.818474 1.0681 BFGS: 194 14:19:01 -1527.360315 1.0591 BFGS: 195 14:19:03 -1527.410732 1.0254 BFGS: 196 14:19:04 -1438.885733 3.6355 BFGS: 197 14:19:05 -1439.698945 3.3837 BFGS: 198 14:19:06 -1772.727663 9.8722 BFGS: 199 14:19:07 -1773.535449 8.4619 BFGS: 200 14:19:08 -1777.416919 8.9806 BFGS: 201 14:19:10 -1523.280935 2.2509 BFGS: 202 14:19:11 -1524.753825 1.6890 BFGS: 203 14:19:13 -1525.703741 1.4472 BFGS: 204 14:19:15 -1437.165664 4.1740 BFGS: 205 14:19:16 -1439.664480 3.3369 BFGS: 206 14:19:18 -1522.881704 2.4349 BFGS: 207 14:19:20 -1525.756004 1.6894 BFGS: 208 14:19:21 -1435.110808 4.7407 BFGS: 209 14:19:23 -1527.095378 1.1185 BFGS: 210 14:19:24 -1439.187798 3.5375 BFGS: 211 14:19:26 -1439.828839 3.3061 BFGS: 212 14:19:27 -1781.415945 9.1112 BFGS: 213 14:19:29 -1784.433469 8.1601 BFGS: 214 14:19:31 -1511.545003 4.1827 BFGS: 215 14:19:33 -1518.223167 2.8919 BFGS: 216 14:19:35 -1521.517338 2.6631 BFGS: 217 14:19:36 -1432.296777 5.0520 BFGS: 218 14:19:38 -1438.386260 3.2718 BFGS: 219 14:19:40 -1520.791381 2.6428 BFGS: 220 14:19:41 -1523.646207 2.1976 BFGS: 221 14:19:43 -1432.275137 5.1606 BFGS: 222 14:19:44 -1525.333960 1.9727 BFGS: 223 14:19:45 -1438.006615 3.5207 BFGS: 224 14:19:47 -1525.679005 1.8667 BFGS: 225 14:19:48 -1438.702291 3.3177 BFGS: 226 14:19:50 -1526.054825 1.6622 BFGS: 227 14:19:52 -1527.199065 1.1217 BFGS: 228 14:19:54 -1527.333314 1.1490 BFGS: 229 14:19:55 -1527.342093 1.1437 BFGS: 230 14:19:56 -1527.401650 1.0877 BFGS: 231 14:19:58 -1439.762522 3.3500 BFGS: 232 14:19:59 -1527.434808 1.0585 BFGS: 233 14:20:00 -1527.454705 1.0394 BFGS: 234 14:20:01 -1439.270697 3.5617 BFGS: 235 14:20:03 -1527.508729 0.9811 BFGS: 236 14:20:04 -1527.538539 0.9442 BFGS: 237 14:20:06 -1438.622243 3.7925 BFGS: 238 14:20:08 -1439.561378 3.4558 BFGS: 239 14:20:09 -1769.264891 10.0845 BFGS: 240 14:20:10 -1771.732544 9.2489 BFGS: 241 14:20:11 -1516.569733 3.5088 BFGS: 242 14:20:13 -1523.764849 2.1344 BFGS: 243 14:20:14 -1438.233037 3.7486 BFGS: 244 14:20:15 -1526.267018 1.3256 BFGS: 245 14:20:17 -1526.819359 1.1034 BFGS: 246 14:20:19 -1437.930320 4.0038 BFGS: 247 14:20:20 -1439.548714 3.4485 BFGS: 248 14:20:21 -1525.318963 1.9032 BFGS: 249 14:20:23 -1526.752214 1.4388 BFGS: 250 14:20:25 -1438.249566 3.8845 BFGS: 251 14:20:26 -1527.290264 1.1601 BFGS: 252 14:20:28 -1527.460749 1.0166 BFGS: 253 14:20:29 -1438.552875 3.7940 BFGS: 254 14:20:31 -1439.743496 3.3921 BFGS: 255 14:20:33 -1524.879733 2.1706 BFGS: 256 14:20:35 -1526.628570 1.5748 BFGS: 257 14:20:37 -1438.195798 3.8977 BFGS: 258 14:20:40 -1527.204169 1.2462 BFGS: 259 14:20:42 -1527.409497 1.0725 BFGS: 260 14:20:43 -1438.323377 3.8752 BFGS: 261 14:20:45 -1527.505242 0.9657 BFGS: 262 14:20:46 -1439.614644 3.4438 BFGS: 263 14:20:48 -1527.517600 0.9498 BFGS: 264 14:20:50 -1527.527008 0.9379 BFGS: 265 14:20:51 -1437.878065 4.0720 BFGS: 266 14:20:52 -1439.487037 3.5014 BFGS: 267 14:20:53 -1765.944488 10.2828 BFGS: 268 14:20:54 -1776.296222 9.4424 BFGS: 269 14:20:55 -1511.864771 4.8945 BFGS: 270 14:20:57 -1521.526470 3.3448 BFGS: 271 14:20:58 -1434.886296 4.6948 BFGS: 272 14:20:59 -1526.829139 1.1259 BFGS: 273 14:21:01 -1439.555251 3.4785 BFGS: 274 14:21:02 -1526.754528 1.2638 BFGS: 275 14:21:03 -1527.391261 1.0792 BFGS: 276 14:21:04 -1527.461502 0.9909 BFGS: 277 14:21:05 -1439.373302 3.5582 BFGS: 278 14:21:06 -1527.497513 0.9562 BFGS: 279 14:21:08 -1527.521733 0.9295 BFGS: 280 14:21:09 -1437.820226 4.0683 BFGS: 281 14:21:10 -1439.489292 3.5102 BFGS: 282 14:21:11 -1523.448369 2.7181 BFGS: 283 14:21:12 -1526.194053 1.8270 BFGS: 284 14:21:13 -1437.397019 4.1955 BFGS: 285 14:21:15 -1527.057290 1.3502 BFGS: 286 14:21:17 -1527.369889 1.0945 BFGS: 287 14:21:19 -1437.431074 4.2000 BFGS: 288 14:21:21 -1527.518549 0.9336 BFGS: 289 14:21:23 -1439.458907 3.5233 BFGS: 290 14:21:25 -1439.739010 3.4198 BFGS: 291 14:21:27 -1771.264971 9.9197 BFGS: 292 14:21:29 -1775.615172 8.7581 BFGS: 293 14:21:30 -1508.216860 4.5006 BFGS: 294 14:21:31 -1521.266080 2.6808 BFGS: 295 14:21:33 -1434.054176 4.8853 BFGS: 296 14:21:34 -1525.073806 1.9339 BFGS: 297 14:21:35 -1526.078436 1.5973 BFGS: 298 14:21:37 -1435.695903 4.7121 BFGS: 299 14:21:39 -1438.752312 3.7061 BFGS: 300 14:21:41 -1523.510785 2.4468 BFGS: 301 14:21:42 -1526.045393 1.6936 BFGS: 302 14:21:44 -1436.617221 4.4591 BFGS: 303 14:21:46 -1527.112002 1.2139 BFGS: 304 14:21:48 -1527.433102 0.9711 BFGS: 305 14:21:50 -1437.670944 4.1240 BFGS: 306 14:21:51 -1439.633016 3.4840 BFGS: 307 14:21:52 -1523.432946 2.6337 BFGS: 308 14:21:53 -1526.112514 1.8235 BFGS: 309 14:21:55 -1437.016239 4.2997 BFGS: 310 14:21:56 -1527.038940 1.3406 BFGS: 311 14:21:58 -1527.363880 1.0796 BFGS: 312 14:21:59 -1437.448220 4.1875 BFGS: 313 14:22:00 -1527.505456 0.9274 BFGS: 314 14:22:02 -1439.499207 3.5240 BFGS: 315 14:22:03 -1527.522924 0.9065 BFGS: 316 14:22:04 -1439.727322 3.4427 BFGS: 317 14:22:05 -1439.769926 3.4274 BFGS: 318 14:22:06 -1523.066729 2.7766 BFGS: 319 14:22:08 -1525.979704 1.9006 BFGS: 320 14:22:09 -1436.681985 4.4053 BFGS: 321 14:22:10 -1526.997563 1.3742 BFGS: 322 14:22:11 -1527.356572 1.0879 BFGS: 323 14:22:12 -1437.369728 4.2175 BFGS: 324 14:22:13 -1527.501827 0.9315 BFGS: 325 14:22:14 -1439.506208 3.5237 BFGS: 326 14:22:15 -1527.519465 0.9102 BFGS: 327 14:22:17 -1439.742353 3.4390 BFGS: 328 14:22:18 -1527.522967 0.9067 BFGS: 329 14:22:20 -1527.525596 0.9042 BFGS: 330 14:22:22 -1438.651938 3.7764 BFGS: 331 14:22:23 -1439.623407 3.4789 BFGS: 332 14:22:25 -1524.545158 2.0509 BFGS: 333 14:22:26 -1526.557332 1.4753 BFGS: 334 14:22:28 -1438.308780 3.8611 BFGS: 335 14:22:29 -1527.152301 1.1887 BFGS: 336 14:22:30 -1527.367658 1.0351 BFGS: 337 14:22:31 -1437.822200 3.9981 BFGS: 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3.4138 BFGS: 364 14:23:12 -1527.531338 0.9351 BFGS: 365 14:23:14 -1527.538455 0.9313 BFGS: 366 14:23:15 -1437.496395 3.8339 BFGS: 367 14:23:16 -1439.420518 3.4751 BFGS: 368 14:23:18 -1525.656049 1.4426 BFGS: 369 14:23:20 -1526.767983 1.2148 BFGS: 370 14:23:22 -1437.594516 3.8160 BFGS: 371 14:23:23 -1527.273800 1.0539 BFGS: 372 14:23:25 -1527.486277 0.9595 BFGS: 373 14:23:26 -1437.291536 3.8684 BFGS: 374 14:23:27 -1439.552819 3.4480 BFGS: 375 14:23:28 -1525.621732 1.4679 BFGS: 376 14:23:29 -1526.710535 1.2424 BFGS: 377 14:23:31 -1437.688296 3.7977 BFGS: 378 14:23:32 -1527.226166 1.0792 BFGS: 379 14:23:33 -1527.450290 0.9816 BFGS: 380 14:23:34 -1437.073124 3.8998 BFGS: 381 14:23:35 -1439.624667 3.4284 BFGS: 382 14:23:36 -1525.614739 1.4873 BFGS: 383 14:23:38 -1526.671681 1.2650 BFGS: 384 14:23:39 -1437.801092 3.7732 BFGS: 385 14:23:40 -1527.191123 1.1010 BFGS: 386 14:23:42 -1527.423752 1.0012 BFGS: 387 14:23:43 -1436.861932 3.9287 BFGS: 388 14:23:44 -1439.675476 3.4116 BFGS: 389 14:23:45 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15:37:01 -1439.757092 3.4192 BFGS: 9806 15:37:01 -1526.547138 1.6060 BFGS: 9807 15:37:01 -1526.977517 1.3911 BFGS: 9808 15:37:01 -1438.752948 3.7127 BFGS: 9809 15:37:02 -1527.294659 1.2020 BFGS: 9810 15:37:02 -1527.477329 1.0751 BFGS: 9811 15:37:02 -1437.305117 4.1089 BFGS: 9812 15:37:02 -1527.657811 0.9300 BFGS: 9813 15:37:02 -1439.431125 3.5152 BFGS: 9814 15:37:02 -1439.777503 3.4126 BFGS: 9815 15:37:03 -1526.578580 1.5907 BFGS: 9816 15:37:03 -1526.991615 1.3830 BFGS: 9817 15:37:03 -1438.810483 3.6951 BFGS: 9818 15:37:03 -1527.298258 1.1997 BFGS: 9819 15:37:03 -1527.475998 1.0763 BFGS: 9820 15:37:03 -1437.398562 4.0826 BFGS: 9821 15:37:04 -1527.653413 0.9342 BFGS: 9822 15:37:04 -1439.455779 3.5075 BFGS: 9823 15:37:04 -1439.794828 3.4071 BFGS: 9824 15:37:04 -1526.604472 1.5781 BFGS: 9825 15:37:04 -1527.003307 1.3763 BFGS: 9826 15:37:04 -1438.858146 3.6808 BFGS: 9827 15:37:05 -1527.301273 1.1977 BFGS: 9828 15:37:05 -1527.474892 1.0773 BFGS: 9829 15:37:05 -1437.478481 4.0603 BFGS: 9830 15:37:05 -1527.649606 0.9378 BFGS: 9831 15:37:05 -1439.477101 3.5009 BFGS: 9832 15:37:05 -1439.809775 3.4024 BFGS: 9833 15:37:06 -1526.627117 1.5672 BFGS: 9834 15:37:06 -1527.013655 1.3704 BFGS: 9835 15:37:06 -1438.899346 3.6685 BFGS: 9836 15:37:06 -1527.304033 1.1959 BFGS: 9837 15:37:06 -1527.474014 1.0781 BFGS: 9838 15:37:07 -1437.549537 4.0406 BFGS: 9839 15:37:07 -1527.646234 0.9409 BFGS: 9840 15:37:07 -1439.496119 3.4951 BFGS: 9841 15:37:07 -1527.670160 0.9204 BFGS: 9842 15:37:07 -1439.755478 3.4181 BFGS: 9843 15:37:07 -1439.808687 3.4022 BFGS: 9844 15:37:08 -1526.602892 1.5805 BFGS: 9845 15:37:08 -1527.001145 1.3788 BFGS: 9846 15:37:08 -1438.862412 3.6798 BFGS: 9847 15:37:08 -1527.299836 1.1994 BFGS: 9848 15:37:08 -1527.473771 1.0785 BFGS: 9849 15:37:08 -1437.483669 4.0602 BFGS: 9850 15:37:09 -1527.648751 0.9386 BFGS: 9851 15:37:09 -1439.480180 3.5002 BFGS: 9852 15:37:09 -1439.812864 3.4014 BFGS: 9853 15:37:09 -1526.630839 1.5666 BFGS: 9854 15:37:09 -1527.015383 1.3702 BFGS: 9855 15:37:09 -1438.902847 3.6682 BFGS: 9856 15:37:10 -1527.304787 1.1957 BFGS: 9857 15:37:10 -1527.474272 1.0779 BFGS: 9858 15:37:10 -1437.561551 4.0384 BFGS: 9859 15:37:10 -1527.645923 0.9411 BFGS: 9860 15:37:10 -1439.498684 3.4946 BFGS: 9861 15:37:10 -1527.669793 0.9206 BFGS: 9862 15:37:11 -1439.757129 3.4177 BFGS: 9863 15:37:11 -1439.810178 3.4018 BFGS: 9864 15:37:11 -1526.609976 1.5779 BFGS: 9865 15:37:11 -1527.004782 1.3772 BFGS: 9866 15:37:11 -1438.869074 3.6784 BFGS: 9867 15:37:11 -1527.301409 1.1985 BFGS: 9868 15:37:12 -1527.474331 1.0781 BFGS: 9869 15:37:12 -1437.502831 4.0559 BFGS: 9870 15:37:12 -1527.648339 0.9389 BFGS: 9871 15:37:12 -1439.484003 3.4992 BFGS: 9872 15:37:12 -1527.672414 0.9181 BFGS: 9873 15:37:13 -1439.746687 3.4209 BFGS: 9874 15:37:13 -1439.800430 3.4048 BFGS: 9875 15:37:13 -1526.594393 1.5863 BFGS: 9876 15:37:13 -1526.997725 1.3817 BFGS: 9877 15:37:13 -1438.837416 3.6883 BFGS: 9878 15:37:13 -1527.299841 1.1998 BFGS: 9879 15:37:14 -1527.475352 1.0774 BFGS: 9880 15:37:14 -1437.453070 4.0706 BFGS: 9881 15:37:14 -1527.650941 0.9364 BFGS: 9882 15:37:14 -1439.470119 3.5036 BFGS: 9883 15:37:14 -1439.804858 3.4041 BFGS: 9884 15:37:14 -1526.628555 1.5687 BFGS: 9885 15:37:15 -1527.015114 1.3709 BFGS: 9886 15:37:15 -1438.887785 3.6735 BFGS: 9887 15:37:15 -1527.305788 1.1953 BFGS: 9888 15:37:15 -1527.475850 1.0767 BFGS: 9889 15:37:15 -1437.547129 4.0436 BFGS: 9890 15:37:15 -1527.647481 0.9395 BFGS: 9891 15:37:16 -1439.492556 3.4967 BFGS: 9892 15:37:16 -1527.671311 0.9190 BFGS: 9893 15:37:16 -1439.751654 3.4195 BFGS: 9894 15:37:16 -1439.804751 3.4036 BFGS: 9895 15:37:16 -1526.609315 1.5791 BFGS: 9896 15:37:16 -1527.005100 1.3775 BFGS: 9897 15:37:17 -1438.858971 3.6820 BFGS: 9898 15:37:17 -1527.302371 1.1981 BFGS: 9899 15:37:17 -1527.475570 1.0772 BFGS: 9900 15:37:17 -1437.494689 4.0591 BFGS: 9901 15:37:17 -1527.649430 0.9377 BFGS: 9902 15:37:17 -1439.480029 3.5006 BFGS: 9903 15:37:18 -1439.811138 3.4022 BFGS: 9904 15:37:18 -1526.641963 1.5623 BFGS: 9905 15:37:18 -1527.021562 1.3672 BFGS: 9906 15:37:18 -1438.909224 3.6671 BFGS: 9907 15:37:18 -1527.307839 1.1939 BFGS: 9908 15:37:18 -1527.475778 1.0768 BFGS: 9909 15:37:19 -1437.586659 4.0327 BFGS: 9910 15:37:19 -1527.645848 0.9410 BFGS: 9911 15:37:19 -1439.502586 3.4937 BFGS: 9912 15:37:19 -1527.669541 0.9206 BFGS: 9913 15:37:19 -1439.758846 3.4173 BFGS: 9914 15:37:19 -1439.811478 3.4015 BFGS: 9915 15:37:20 -1526.622964 1.5725 BFGS: 9916 15:37:20 -1527.011587 1.3738 BFGS: 9917 15:37:20 -1438.881383 3.6754 BFGS: 9918 15:37:20 -1527.304359 1.1968 BFGS: 9919 15:37:20 -1527.475401 1.0774 BFGS: 9920 15:37:20 -1437.535382 4.0479 BFGS: 9921 15:37:21 -1527.647709 0.9393 BFGS: 9922 15:37:21 -1439.490414 3.4974 BFGS: 9923 15:37:21 -1527.671609 0.9187 BFGS: 9924 15:37:21 -1439.750504 3.4198 BFGS: 9925 15:37:21 -1439.803780 3.4038 BFGS: 9926 15:37:21 -1526.609088 1.5800 BFGS: 9927 15:37:21 -1527.005166 1.3780 BFGS: 9928 15:37:22 -1438.854556 3.6837 BFGS: 9929 15:37:22 -1527.302777 1.1980 BFGS: 9930 15:37:22 -1527.476113 1.0768 BFGS: 9931 15:37:22 -1437.492038 4.0606 BFGS: 9932 15:37:22 -1527.649882 0.9373 BFGS: 9933 15:37:22 -1439.478550 3.5012 BFGS: 9934 15:37:23 -1439.809705 3.4027 BFGS: 9935 15:37:23 -1526.644044 1.5617 BFGS: 9936 15:37:23 -1527.022872 1.3668 BFGS: 9937 15:37:23 -1438.908146 3.6678 BFGS: 9938 15:37:23 -1527.308684 1.1935 BFGS: 9939 15:37:23 -1527.476384 1.0763 BFGS: 9940 15:37:24 -1437.589927 4.0324 BFGS: 9941 15:37:24 -1527.646100 0.9407 BFGS: 9942 15:37:24 -1439.502479 3.4938 BFGS: 9943 15:37:24 -1527.669748 0.9204 BFGS: 9944 15:37:24 -1439.758359 3.4175 BFGS: 9945 15:37:24 -1439.810906 3.4017 BFGS: 9946 15:37:25 -1526.625914 1.5715 BFGS: 9947 15:37:25 -1527.013255 1.3731 BFGS: 9948 15:37:25 -1438.882498 3.6753 BFGS: 9949 15:37:25 -1527.305240 1.1963 BFGS: 9950 15:37:25 -1527.475890 1.0770 BFGS: 9951 15:37:25 -1437.541658 4.0465 BFGS: 9952 15:37:26 -1527.647769 0.9392 BFGS: 9953 15:37:26 -1439.491245 3.4973 BFGS: 9954 15:37:26 -1527.671620 0.9187 BFGS: 9955 15:37:26 -1439.750769 3.4198 BFGS: 9956 15:37:26 -1439.803935 3.4038 BFGS: 9957 15:37:26 -1526.612748 1.5785 BFGS: 9958 15:37:27 -1527.007121 1.3770 BFGS: 9959 15:37:27 -1438.857531 3.6831 BFGS: 9960 15:37:27 -1527.303677 1.1975 BFGS: 9961 15:37:27 -1527.476497 1.0766 BFGS: 9962 15:37:27 -1437.500844 4.0585 BFGS: 9963 15:37:28 -1527.649780 0.9373 BFGS: 9964 15:37:28 -1439.480168 3.5007 BFGS: 9965 15:37:28 -1439.810442 3.4025 BFGS: 9966 15:37:28 -1526.648320 1.5598 BFGS: 9967 15:37:28 -1527.025100 1.3656 BFGS: 9968 15:37:28 -1438.912804 3.6665 BFGS: 9969 15:37:29 -1527.309618 1.1929 BFGS: 9970 15:37:29 -1527.476683 1.0761 BFGS: 9971 15:37:29 -1437.600975 4.0295 BFGS: 9972 15:37:29 -1527.645849 0.9409 BFGS: 9973 15:37:29 -1439.504836 3.4931 BFGS: 9974 15:37:29 -1527.669441 0.9206 BFGS: 9975 15:37:30 -1439.759847 3.4170 BFGS: 9976 15:37:30 -1439.812240 3.4013 BFGS: 9977 15:37:30 -1526.630561 1.5694 BFGS: 9978 15:37:30 -1527.015603 1.3719 BFGS: 9979 15:37:30 -1438.888382 3.6737 BFGS: 9980 15:37:30 -1527.306145 1.1957 BFGS: 9981 15:37:31 -1527.476095 1.0769 BFGS: 9982 15:37:31 -1437.554246 4.0432 BFGS: 9983 15:37:31 -1527.647403 0.9395 BFGS: 9984 15:37:31 -1439.494118 3.4964 BFGS: 9985 15:37:31 -1527.671199 0.9191 BFGS: 9986 15:37:31 -1439.752690 3.4192 BFGS: 9987 15:37:32 -1439.805693 3.4033 BFGS: 9988 15:37:32 -1526.617726 1.5763 BFGS: 9989 15:37:32 -1527.009586 1.3757 BFGS: 9990 15:37:32 -1438.864398 3.6811 BFGS: 9991 15:37:32 -1527.304572 1.1970 BFGS: 9992 15:37:33 -1527.476636 1.0765 BFGS: 9993 15:37:33 -1437.514718 4.0548 BFGS: 9994 15:37:33 -1527.649326 0.9377 BFGS: 9995 15:37:33 -1439.483446 3.4998 BFGS: 9996 15:37:33 -1439.812492 3.4018 BFGS: 9997 15:37:33 -1526.653265 1.5575 BFGS: 9998 15:37:34 -1527.027541 1.3643 BFGS: 9999 15:37:34 -1438.920024 3.6644 BFGS: 10000 15:37:34 -1527.310481 1.1923 Minimization converged after hitting the maximum of 10000 steps. Maximum force component: 1.1713431535811816 eV/Angstrom Maximum stress component: 0.009939110691415159 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C', 'C'] basis = [[3.64400494e-32 6.98428716e-02 7.07774591e-01] [2.20498217e-32 9.30157128e-01 7.07774591e-01] [2.53858454e-32 6.98428716e-02 2.92225409e-01] [0.00000000e+00 9.30157128e-01 2.92225409e-01] [7.07774591e-01 1.00000000e+00 6.98428716e-02] [7.07774591e-01 1.00000000e+00 9.30157128e-01] [2.92225409e-01 1.00000000e+00 6.98428716e-02] [2.92225409e-01 1.00000000e+00 9.30157128e-01] [6.98428716e-02 7.07774591e-01 3.23128536e-32] [9.30157128e-01 7.07774591e-01 9.05150757e-33] [6.98428716e-02 2.92225409e-01 3.18979512e-32] [9.30157128e-01 2.92225409e-01 0.00000000e+00] [3.69904014e-32 5.69842872e-01 2.07774591e-01] [0.00000000e+00 4.30157128e-01 2.07774591e-01] [2.66880603e-32 5.69842872e-01 7.92225409e-01] [0.00000000e+00 4.30157128e-01 7.92225409e-01] [7.07774591e-01 5.00000000e-01 5.69842872e-01] [7.07774591e-01 5.00000000e-01 4.30157128e-01] [2.92225409e-01 5.00000000e-01 5.69842872e-01] [2.92225409e-01 5.00000000e-01 4.30157128e-01] [6.98428716e-02 2.07774591e-01 5.00000000e-01] [9.30157128e-01 2.07774591e-01 5.00000000e-01] [6.98428716e-02 7.92225409e-01 5.00000000e-01] [9.30157128e-01 7.92225409e-01 5.00000000e-01] [5.00000000e-01 6.98428716e-02 2.07774591e-01] [5.00000000e-01 9.30157128e-01 2.07774591e-01] [5.00000000e-01 6.98428716e-02 7.92225409e-01] [5.00000000e-01 9.30157128e-01 7.92225409e-01] [2.07774591e-01 1.00000000e+00 5.69842872e-01] [2.07774591e-01 1.00000000e+00 4.30157128e-01] [7.92225409e-01 1.00000000e+00 5.69842872e-01] [7.92225409e-01 1.00000000e+00 4.30157128e-01] [5.69842872e-01 7.07774591e-01 5.00000000e-01] [4.30157128e-01 7.07774591e-01 5.00000000e-01] [5.69842872e-01 2.92225409e-01 5.00000000e-01] [4.30157128e-01 2.92225409e-01 5.00000000e-01] [5.00000000e-01 5.69842872e-01 7.07774591e-01] [5.00000000e-01 4.30157128e-01 7.07774591e-01] [5.00000000e-01 5.69842872e-01 2.92225409e-01] [5.00000000e-01 4.30157128e-01 2.92225409e-01] [2.07774591e-01 5.00000000e-01 6.98428716e-02] [2.07774591e-01 5.00000000e-01 9.30157128e-01] [7.92225409e-01 5.00000000e-01 6.98428716e-02] [7.92225409e-01 5.00000000e-01 9.30157128e-01] [5.69842872e-01 2.07774591e-01 3.13463907e-32] [4.30157128e-01 2.07774591e-01 8.79298015e-33] [5.69842872e-01 7.92225409e-01 3.02970479e-32] [4.30157128e-01 7.92225409e-01 0.00000000e+00] [5.73255318e-01 7.50390682e-01 5.82850281e-01] [4.26744682e-01 2.49609318e-01 5.82850281e-01] [4.26744682e-01 7.50390682e-01 4.17149719e-01] [5.73255318e-01 2.49609318e-01 4.17149719e-01] [5.82850281e-01 5.73255318e-01 7.50390682e-01] [5.82850281e-01 4.26744682e-01 2.49609318e-01] [4.17149719e-01 4.26744682e-01 7.50390682e-01] [4.17149719e-01 5.73255318e-01 2.49609318e-01] [7.50390682e-01 5.82850281e-01 5.73255318e-01] [2.49609318e-01 5.82850281e-01 4.26744682e-01] [7.50390682e-01 4.17149719e-01 4.26744682e-01] [2.49609318e-01 4.17149719e-01 5.73255318e-01] [5.73255318e-01 2.50390682e-01 8.28502808e-02] [4.26744682e-01 7.49609318e-01 8.28502808e-02] [4.26744682e-01 2.50390682e-01 9.17149719e-01] [5.73255318e-01 7.49609318e-01 9.17149719e-01] [5.82850281e-01 7.32553179e-02 2.50390682e-01] [5.82850281e-01 9.26744682e-01 7.49609318e-01] [4.17149719e-01 9.26744682e-01 2.50390682e-01] [4.17149719e-01 7.32553179e-02 7.49609318e-01] [7.50390682e-01 8.28502808e-02 7.32553179e-02] [2.49609318e-01 8.28502808e-02 9.26744682e-01] [7.50390682e-01 9.17149719e-01 9.26744682e-01] [2.49609318e-01 9.17149719e-01 7.32553179e-02] [7.32553179e-02 7.50390682e-01 8.28502808e-02] [9.26744682e-01 2.49609318e-01 8.28502808e-02] [9.26744682e-01 7.50390682e-01 9.17149719e-01] [7.32553179e-02 2.49609318e-01 9.17149719e-01] 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[-1.91455342e-02 1.54743720e-02 1.08345883e-02] [ 1.91455342e-02 1.54743720e-02 -1.08345883e-02] [-1.08345883e-02 -1.91455342e-02 -1.54743720e-02] [ 1.08345883e-02 1.91455342e-02 -1.54743720e-02] [ 1.08345883e-02 -1.91455342e-02 1.54743720e-02] [-1.08345883e-02 1.91455342e-02 1.54743720e-02] [-1.54743720e-02 -1.08345883e-02 -1.91455342e-02] [-1.54743720e-02 1.08345883e-02 1.91455342e-02] [ 1.54743720e-02 1.08345883e-02 -1.91455342e-02] [ 1.54743720e-02 -1.08345883e-02 1.91455342e-02] [-1.91455342e-02 -1.54743720e-02 -1.08345883e-02] [ 1.91455342e-02 -1.54743720e-02 1.08345883e-02] [-1.91455342e-02 1.54743720e-02 1.08345883e-02] [ 1.91455342e-02 1.54743720e-02 -1.08345883e-02] [ 1.08345883e-02 1.91455342e-02 1.54743720e-02] [-1.08345883e-02 -1.91455342e-02 1.54743720e-02] [-1.08345883e-02 1.91455342e-02 -1.54743720e-02] [ 1.08345883e-02 -1.91455342e-02 -1.54743720e-02] [ 1.54743720e-02 1.08345883e-02 1.91455342e-02] [ 1.54743720e-02 -1.08345883e-02 -1.91455342e-02] [-1.54743720e-02 -1.08345883e-02 1.91455342e-02] [-1.54743720e-02 1.08345883e-02 -1.91455342e-02] [ 1.91455342e-02 1.54743720e-02 1.08345883e-02] [-1.91455342e-02 1.54743720e-02 -1.08345883e-02] [ 1.91455342e-02 -1.54743720e-02 -1.08345883e-02] [-1.91455342e-02 -1.54743720e-02 1.08345883e-02] [ 1.08345883e-02 1.91455342e-02 1.54743720e-02] [-1.08345883e-02 -1.91455342e-02 1.54743720e-02] [-1.08345883e-02 1.91455342e-02 -1.54743720e-02] [ 1.08345883e-02 -1.91455342e-02 -1.54743720e-02] [ 1.54743720e-02 1.08345883e-02 1.91455342e-02] [ 1.54743720e-02 -1.08345883e-02 -1.91455342e-02] [-1.54743720e-02 -1.08345883e-02 1.91455342e-02] [-1.54743720e-02 1.08345883e-02 -1.91455342e-02] [ 1.91455342e-02 1.54743720e-02 1.08345883e-02] [-1.91455342e-02 1.54743720e-02 -1.08345883e-02] [ 1.91455342e-02 -1.54743720e-02 -1.08345883e-02] [-1.91455342e-02 -1.54743720e-02 1.08345883e-02] [ 1.08345883e-02 1.91455342e-02 1.54743720e-02] [-1.08345883e-02 -1.91455342e-02 1.54743720e-02] [-1.08345883e-02 1.91455342e-02 -1.54743720e-02] [ 1.08345883e-02 -1.91455342e-02 -1.54743720e-02] [ 1.54743720e-02 1.08345883e-02 1.91455342e-02] [ 1.54743720e-02 -1.08345883e-02 -1.91455342e-02] [-1.54743720e-02 -1.08345883e-02 1.91455342e-02] [-1.54743720e-02 1.08345883e-02 -1.91455342e-02] [ 1.91455342e-02 1.54743720e-02 1.08345883e-02] [-1.91455342e-02 1.54743720e-02 -1.08345883e-02] [ 1.91455342e-02 -1.54743720e-02 -1.08345883e-02] [-1.91455342e-02 -1.54743720e-02 1.08345883e-02] [ 1.08345883e-02 1.91455342e-02 1.54743720e-02] [-1.08345883e-02 -1.91455342e-02 1.54743720e-02] [-1.08345883e-02 1.91455342e-02 -1.54743720e-02] [ 1.08345883e-02 -1.91455342e-02 -1.54743720e-02] [ 1.54743720e-02 1.08345883e-02 1.91455342e-02] [ 1.54743720e-02 -1.08345883e-02 -1.91455342e-02] [-1.54743720e-02 -1.08345883e-02 1.91455342e-02] [-1.54743720e-02 1.08345883e-02 -1.91455342e-02] [ 1.91455342e-02 1.54743720e-02 1.08345883e-02] [-1.91455342e-02 1.54743720e-02 -1.08345883e-02] [ 1.91455342e-02 -1.54743720e-02 -1.08345883e-02] [-1.91455342e-02 -1.54743720e-02 1.08345883e-02] [-3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 3.91129617e-03 2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [ 2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 3.91129617e-03] [-2.40134390e-01 1.17134315e+00 -3.91129617e-03] [-3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 3.91129617e-03 2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [ 2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 3.91129617e-03] [-2.40134390e-01 1.17134315e+00 -3.91129617e-03] [-3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 3.91129617e-03 2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [ 2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 3.91129617e-03] [-2.40134390e-01 1.17134315e+00 -3.91129617e-03] [-3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 3.91129617e-03 2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [ 2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 3.91129617e-03] [-2.40134390e-01 1.17134315e+00 -3.91129617e-03] [ 3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [-1.17134315e+00 3.91129617e-03 2.40134390e-01] [-2.40134390e-01 1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [ 2.40134390e-01 -1.17134315e+00 3.91129617e-03] [ 3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [-1.17134315e+00 3.91129617e-03 2.40134390e-01] [-2.40134390e-01 1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [ 2.40134390e-01 -1.17134315e+00 3.91129617e-03] [ 3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [-1.17134315e+00 3.91129617e-03 2.40134390e-01] [-2.40134390e-01 1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [ 2.40134390e-01 -1.17134315e+00 3.91129617e-03] [ 3.91129617e-03 -2.40134390e-01 1.17134315e+00] [-3.91129617e-03 2.40134390e-01 1.17134315e+00] [-3.91129617e-03 -2.40134390e-01 -1.17134315e+00] [ 3.91129617e-03 2.40134390e-01 -1.17134315e+00] [ 1.17134315e+00 3.91129617e-03 -2.40134390e-01] [ 1.17134315e+00 -3.91129617e-03 2.40134390e-01] [-1.17134315e+00 -3.91129617e-03 -2.40134390e-01] [-1.17134315e+00 3.91129617e-03 2.40134390e-01] [-2.40134390e-01 1.17134315e+00 3.91129617e-03] [ 2.40134390e-01 1.17134315e+00 -3.91129617e-03] [-2.40134390e-01 -1.17134315e+00 -3.91129617e-03] [ 2.40134390e-01 -1.17134315e+00 3.91129617e-03]] stress = [ 9.93911069e-03 9.93911069e-03 9.93911069e-03 0.00000000e+00 0.00000000e+00 -2.97669838e-34] energy per atom = -6.3637936717438155 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0