element(s): ['C'] AFLOW prototype label: A_hR60_166_2h4i Parameter names: ['a', 'c/a', 'x1', 'z1', 'x2', 'z2', 'x3', 'y3', 'z3', 'x4', 'y4', 'z4', 'x5', 'y5', 'z5', 'x6', 'y6', 'z6'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['9.2078749', '2.8560549', '0.75219325', '0.42948739', '0.74201569', '0.31003192', '0.08367029', '0.52879813', '0.35559978', '0.058799983', '0.54887103', '0.21275644', '0.63749731', '0.89485464', '0.20182745', '0.88256648', '0.72459266', '0.035124446'] model name: MEAM_LAMMPS_AgrawalMirzaeifar_2021_CuC__MO_028979335952_002 ==== Building ASE atoms object with: ==== representative atom symbols = ['C', 'C', 'C', 'C', 'C', 'C'] representative atom coordinates = [[0.10756862 0.89243138 0.14462463] [0.14399459 0.85600541 0.0980211 ] [0.69957705 0.1272246 0.15602273] [0.60594729 0.05793812 0.10680915] [0.62376765 0.68320516 0.0780598 ] [0.48769658 0.8228352 0.04742786]] spacegroup = 166 cell = [[9.2079, 0, 0], [-4.60395, 7.9742753155067, 0], [0, 0, 26.2982]] ========================================= Step Time Energy fmax BFGS: 0 22:22:07 -1272.818324 2.142518 BFGS: 1 22:22:08 -1276.216071 1.546708 BFGS: 2 22:22:08 -1277.053631 1.423257 BFGS: 3 22:22:08 -1277.455440 1.454649 BFGS: 4 22:22:08 -1277.628268 1.473291 BFGS: 5 22:22:08 -1277.784205 1.482300 BFGS: 6 22:22:08 -1277.876883 1.478765 BFGS: 7 22:22:08 -1277.948187 1.470687 BFGS: 8 22:22:08 -1278.013241 1.460847 BFGS: 9 22:22:08 -1278.076387 1.450650 BFGS: 10 22:22:08 -1278.139095 1.440621 BFGS: 11 22:22:08 -1278.201844 1.430867 BFGS: 12 22:22:09 -1278.264814 1.421444 BFGS: 13 22:22:09 -1278.328061 1.412321 BFGS: 14 22:22:09 -1278.391594 1.403476 BFGS: 15 22:22:09 -1278.455401 1.394873 BFGS: 16 22:22:09 -1278.519463 1.386485 BFGS: 17 22:22:09 -1278.583760 1.378286 BFGS: 18 22:22:09 -1278.648268 1.370256 BFGS: 19 22:22:09 -1278.712967 1.362376 BFGS: 20 22:22:09 -1278.777838 1.354632 BFGS: 21 22:22:09 -1278.842861 1.347014 BFGS: 22 22:22:09 -1278.908020 1.339510 BFGS: 23 22:22:10 -1278.973300 1.332113 BFGS: 24 22:22:10 -1279.038686 1.324816 BFGS: 25 22:22:10 -1279.104164 1.317612 BFGS: 26 22:22:10 -1279.169722 1.310498 BFGS: 27 22:22:10 -1279.235349 1.303468 BFGS: 28 22:22:10 -1279.301033 1.296518 BFGS: 29 22:22:10 -1279.366764 1.289646 BFGS: 30 22:22:10 -1279.432531 1.282848 BFGS: 31 22:22:10 -1279.498327 1.276122 BFGS: 32 22:22:10 -1279.564142 1.269465 BFGS: 33 22:22:10 -1279.629966 1.262875 BFGS: 34 22:22:10 -1279.695793 1.256350 BFGS: 35 22:22:11 -1279.761613 1.249887 BFGS: 36 22:22:11 -1279.827420 1.243486 BFGS: 37 22:22:11 -1279.893206 1.237144 BFGS: 38 22:22:11 -1279.958962 1.230861 BFGS: 39 22:22:11 -1280.024684 1.224633 BFGS: 40 22:22:11 -1280.090363 1.218461 BFGS: 41 22:22:11 -1280.155993 1.212343 BFGS: 42 22:22:11 -1280.221567 1.206276 BFGS: 43 22:22:11 -1280.287079 1.200262 BFGS: 44 22:22:11 -1280.352523 1.194297 BFGS: 45 22:22:11 -1280.417893 1.188381 BFGS: 46 22:22:12 -1280.483182 1.182514 BFGS: 47 22:22:12 -1280.548386 1.176693 BFGS: 48 22:22:12 -1280.613498 1.170918 BFGS: 49 22:22:12 -1280.678512 1.165188 BFGS: 50 22:22:12 -1280.743425 1.159502 BFGS: 51 22:22:12 -1280.808229 1.153860 BFGS: 52 22:22:12 -1280.872920 1.148260 BFGS: 53 22:22:12 -1280.937494 1.142701 BFGS: 54 22:22:12 -1281.001945 1.137183 BFGS: 55 22:22:12 -1281.066268 1.131705 BFGS: 56 22:22:13 -1281.130458 1.126267 BFGS: 57 22:22:13 -1281.194512 1.120867 BFGS: 58 22:22:13 -1281.258425 1.115505 BFGS: 59 22:22:13 -1281.322192 1.110180 BFGS: 60 22:22:13 -1281.385809 1.104892 BFGS: 61 22:22:13 -1281.449273 1.099639 BFGS: 62 22:22:13 -1281.512579 1.094422 BFGS: 63 22:22:13 -1281.575723 1.089240 BFGS: 64 22:22:13 -1281.638701 1.084091 BFGS: 65 22:22:13 -1281.701511 1.078977 BFGS: 66 22:22:13 -1281.764148 1.073895 BFGS: 67 22:22:14 -1281.826609 1.068846 BFGS: 68 22:22:14 -1281.888891 1.063829 BFGS: 69 22:22:14 -1281.950991 1.058844 BFGS: 70 22:22:14 -1282.012905 1.053890 BFGS: 71 22:22:14 -1282.074631 1.048966 BFGS: 72 22:22:14 -1282.136165 1.044072 BFGS: 73 22:22:14 -1282.197505 1.039208 BFGS: 74 22:22:14 -1282.258649 1.034373 BFGS: 75 22:22:14 -1282.319593 1.029568 BFGS: 76 22:22:14 -1282.380335 1.024790 BFGS: 77 22:22:14 -1282.440873 1.020041 BFGS: 78 22:22:14 -1282.501204 1.015319 BFGS: 79 22:22:15 -1282.561327 1.010625 BFGS: 80 22:22:15 -1282.621239 1.005958 BFGS: 81 22:22:15 -1282.680938 1.001317 BFGS: 82 22:22:15 -1282.740423 0.996702 BFGS: 83 22:22:15 -1282.799691 0.992114 BFGS: 84 22:22:15 -1282.858741 0.987551 BFGS: 85 22:22:15 -1282.917571 0.983013 BFGS: 86 22:22:15 -1282.976179 0.978501 BFGS: 87 22:22:15 -1283.034565 0.974013 BFGS: 88 22:22:15 -1283.092726 0.969549 BFGS: 89 22:22:15 -1283.150661 0.965110 BFGS: 90 22:22:16 -1283.208369 0.960694 BFGS: 91 22:22:16 -1283.265849 0.956302 BFGS: 92 22:22:16 -1283.323100 0.951933 BFGS: 93 22:22:16 -1283.380120 0.947588 BFGS: 94 22:22:16 -1283.436909 0.943265 BFGS: 95 22:22:16 -1283.493466 0.938964 BFGS: 96 22:22:16 -1283.549789 0.934687 BFGS: 97 22:22:16 -1283.605879 0.930431 BFGS: 98 22:22:16 -1283.661734 0.926197 BFGS: 99 22:22:16 -1283.717353 0.921984 BFGS: 100 22:22:16 -1283.772737 0.917794 BFGS: 101 22:22:17 -1283.827884 0.913624 BFGS: 102 22:22:17 -1283.882794 0.909475 BFGS: 103 22:22:17 -1283.937467 0.905348 BFGS: 104 22:22:17 -1283.991902 0.901241 BFGS: 105 22:22:17 -1284.046099 0.897154 BFGS: 106 22:22:17 -1284.100057 0.893088 BFGS: 107 22:22:17 -1284.153777 0.889042 BFGS: 108 22:22:17 -1284.207258 0.885015 BFGS: 109 22:22:17 -1284.260499 0.881009 BFGS: 110 22:22:17 -1284.313502 0.877022 BFGS: 111 22:22:17 -1284.366265 0.873054 BFGS: 112 22:22:17 -1284.418789 0.869106 BFGS: 113 22:22:18 -1284.471074 0.865177 BFGS: 114 22:22:18 -1284.523119 0.861267 BFGS: 115 22:22:18 -1284.574925 0.857375 BFGS: 116 22:22:18 -1284.626492 0.853502 BFGS: 117 22:22:18 -1284.677820 0.849648 BFGS: 118 22:22:18 -1284.728909 0.845812 BFGS: 119 22:22:18 -1284.779760 0.841994 BFGS: 120 22:22:18 -1284.830372 0.838194 BFGS: 121 22:22:18 -1284.880747 0.834413 BFGS: 122 22:22:18 -1284.930883 0.830649 BFGS: 123 22:22:18 -1284.980782 0.826902 BFGS: 124 22:22:19 -1285.030444 0.823174 BFGS: 125 22:22:19 -1285.079869 0.819462 BFGS: 126 22:22:19 -1285.129057 0.815768 BFGS: 127 22:22:19 -1285.178010 0.812092 BFGS: 128 22:22:19 -1285.226727 0.808432 BFGS: 129 22:22:19 -1285.275209 0.804789 BFGS: 130 22:22:19 -1285.323456 0.801164 BFGS: 131 22:22:19 -1285.371469 0.797555 BFGS: 132 22:22:19 -1285.419249 0.793962 BFGS: 133 22:22:19 -1285.466795 0.790386 BFGS: 134 22:22:19 -1285.514109 0.786827 BFGS: 135 22:22:20 -1285.561191 0.783284 BFGS: 136 22:22:20 -1285.608041 0.779757 BFGS: 137 22:22:20 -1285.654661 0.776246 BFGS: 138 22:22:20 -1285.701050 0.772752 BFGS: 139 22:22:20 -1285.747210 0.769273 BFGS: 140 22:22:20 -1285.793140 0.765810 BFGS: 141 22:22:20 -1285.838843 0.762363 BFGS: 142 22:22:20 -1285.884317 0.758931 BFGS: 143 22:22:20 -1285.929565 0.755516 BFGS: 144 22:22:20 -1285.974587 0.752115 BFGS: 145 22:22:20 -1286.019382 0.748730 BFGS: 146 22:22:21 -1286.063953 0.745360 BFGS: 147 22:22:21 -1286.108299 0.742006 BFGS: 148 22:22:21 -1286.152422 0.738666 BFGS: 149 22:22:21 -1286.196323 0.735342 BFGS: 150 22:22:21 -1286.240001 0.732033 BFGS: 151 22:22:21 -1286.283457 0.728738 BFGS: 152 22:22:21 -1286.326693 0.725459 BFGS: 153 22:22:21 -1286.369710 0.722194 BFGS: 154 22:22:21 -1286.412507 0.718944 BFGS: 155 22:22:21 -1286.455086 0.715708 BFGS: 156 22:22:21 -1286.497447 0.712487 BFGS: 157 22:22:22 -1286.539591 0.709280 BFGS: 158 22:22:22 -1286.581520 0.706088 BFGS: 159 22:22:22 -1286.623233 0.702910 BFGS: 160 22:22:22 -1286.664731 0.699746 BFGS: 161 22:22:22 -1286.706016 0.696596 BFGS: 162 22:22:22 -1286.747089 0.693461 BFGS: 163 22:22:22 -1286.787949 0.690339 BFGS: 164 22:22:22 -1286.828597 0.687231 BFGS: 165 22:22:22 -1286.869035 0.684138 BFGS: 166 22:22:22 -1286.909264 0.681058 BFGS: 167 22:22:23 -1286.949284 0.677991 BFGS: 168 22:22:23 -1286.989095 0.674939 BFGS: 169 22:22:23 -1287.028700 0.671900 BFGS: 170 22:22:23 -1287.068098 0.668875 BFGS: 171 22:22:23 -1287.107290 0.665863 BFGS: 172 22:22:23 -1287.146277 0.662864 BFGS: 173 22:22:23 -1287.185061 0.659879 BFGS: 174 22:22:23 -1287.223641 0.656907 BFGS: 175 22:22:23 -1287.262019 0.653948 BFGS: 176 22:22:23 -1287.300195 0.651003 BFGS: 177 22:22:23 -1287.338171 0.648070 BFGS: 178 22:22:23 -1287.375947 0.645151 BFGS: 179 22:22:24 -1287.413523 0.642244 BFGS: 180 22:22:24 -1287.450902 0.639351 BFGS: 181 22:22:24 -1287.488083 0.636470 BFGS: 182 22:22:24 -1287.525067 0.633602 BFGS: 183 22:22:24 -1287.561856 0.630747 BFGS: 184 22:22:24 -1287.598450 0.627905 BFGS: 185 22:22:24 -1287.634849 0.625075 BFGS: 186 22:22:24 -1287.671055 0.622258 BFGS: 187 22:22:24 -1287.707069 0.619453 BFGS: 188 22:22:24 -1287.742891 0.616660 BFGS: 189 22:22:24 -1287.778522 0.613881 BFGS: 190 22:22:25 -1287.813964 0.611113 BFGS: 191 22:22:25 -1287.849216 0.608358 BFGS: 192 22:22:25 -1287.884279 0.605615 BFGS: 193 22:22:25 -1287.919155 0.602884 BFGS: 194 22:22:25 -1287.953844 0.600165 BFGS: 195 22:22:25 -1287.988347 0.597458 BFGS: 196 22:22:25 -1288.022665 0.594764 BFGS: 197 22:22:25 -1288.056799 0.592081 BFGS: 198 22:22:25 -1288.090749 0.589410 BFGS: 199 22:22:25 -1288.124517 0.586751 BFGS: 200 22:22:25 -1288.158102 0.584104 BFGS: 201 22:22:26 -1288.191507 0.581469 BFGS: 202 22:22:26 -1288.224731 0.578845 BFGS: 203 22:22:26 -1288.257776 0.576233 BFGS: 204 22:22:26 -1288.290642 0.573632 BFGS: 205 22:22:26 -1288.323330 0.571043 BFGS: 206 22:22:26 -1288.355841 0.568466 BFGS: 207 22:22:26 -1288.388175 0.565900 BFGS: 208 22:22:26 -1288.420334 0.563345 BFGS: 209 22:22:26 -1288.452319 0.560802 BFGS: 210 22:22:26 -1288.484129 0.558270 BFGS: 211 22:22:26 -1288.515767 0.555749 BFGS: 212 22:22:27 -1288.547231 0.553239 BFGS: 213 22:22:27 -1288.578525 0.550741 BFGS: 214 22:22:27 -1288.609647 0.548254 BFGS: 215 22:22:27 -1288.640600 0.545777 BFGS: 216 22:22:27 -1288.671383 0.543312 BFGS: 217 22:22:27 -1288.701998 0.540857 BFGS: 218 22:22:27 -1288.732446 0.538414 BFGS: 219 22:22:27 -1288.762726 0.535981 BFGS: 220 22:22:27 -1288.792840 0.533559 BFGS: 221 22:22:27 -1288.822789 0.531148 BFGS: 222 22:22:27 -1288.852573 0.528748 BFGS: 223 22:22:27 -1288.882194 0.526358 BFGS: 224 22:22:28 -1288.911651 0.523979 BFGS: 225 22:22:28 -1288.940946 0.521610 BFGS: 226 22:22:28 -1288.970080 0.519252 BFGS: 227 22:22:28 -1288.999053 0.516904 BFGS: 228 22:22:28 -1289.027866 0.514567 BFGS: 229 22:22:28 -1289.056519 0.512240 BFGS: 230 22:22:28 -1289.085014 0.509924 BFGS: 231 22:22:28 -1289.113351 0.507617 BFGS: 232 22:22:28 -1289.141531 0.505321 BFGS: 233 22:22:28 -1289.169555 0.503036 BFGS: 234 22:22:29 -1289.197424 0.500760 BFGS: 235 22:22:29 -1289.225137 0.498494 BFGS: 236 22:22:29 -1289.252697 0.496239 BFGS: 237 22:22:29 -1289.280103 0.493993 BFGS: 238 22:22:29 -1289.307356 0.491758 BFGS: 239 22:22:29 -1289.334458 0.489532 BFGS: 240 22:22:29 -1289.361409 0.487316 BFGS: 241 22:22:29 -1289.388209 0.485111 BFGS: 242 22:22:29 -1289.414859 0.482914 BFGS: 243 22:22:29 -1289.441361 0.480728 BFGS: 244 22:22:29 -1289.467714 0.478551 BFGS: 245 22:22:29 -1289.493920 0.476384 BFGS: 246 22:22:30 -1289.519979 0.474227 BFGS: 247 22:22:30 -1289.545892 0.472079 BFGS: 248 22:22:30 -1289.571659 0.469941 BFGS: 249 22:22:30 -1289.597282 0.467812 BFGS: 250 22:22:30 -1289.622761 0.465693 BFGS: 251 22:22:30 -1289.648096 0.463583 BFGS: 252 22:22:30 -1289.673289 0.461482 BFGS: 253 22:22:30 -1289.698340 0.459391 BFGS: 254 22:22:30 -1289.723250 0.457309 BFGS: 255 22:22:30 -1289.748020 0.455236 BFGS: 256 22:22:30 -1289.772650 0.453172 BFGS: 257 22:22:30 -1289.797141 0.451118 BFGS: 258 22:22:31 -1289.821493 0.449073 BFGS: 259 22:22:31 -1289.845707 0.447036 BFGS: 260 22:22:31 -1289.869785 0.445009 BFGS: 261 22:22:31 -1289.893726 0.442991 BFGS: 262 22:22:31 -1289.917532 0.440982 BFGS: 263 22:22:31 -1289.941203 0.438981 BFGS: 264 22:22:31 -1289.964739 0.436990 BFGS: 265 22:22:31 -1289.988142 0.435007 BFGS: 266 22:22:31 -1290.011412 0.433034 BFGS: 267 22:22:31 -1290.034549 0.431069 BFGS: 268 22:22:31 -1290.057555 0.429113 BFGS: 269 22:22:32 -1290.080431 0.427166 BFGS: 270 22:22:32 -1290.103175 0.425228 BFGS: 271 22:22:32 -1290.125791 0.423300 BFGS: 272 22:22:32 -1290.148278 0.421380 BFGS: 273 22:22:32 -1290.170636 0.419469 BFGS: 274 22:22:32 -1290.192868 0.417567 BFGS: 275 22:22:32 -1290.214972 0.415675 BFGS: 276 22:22:32 -1290.236951 0.413791 BFGS: 277 22:22:32 -1290.258804 0.411916 BFGS: 278 22:22:32 -1290.280533 0.410051 BFGS: 279 22:22:32 -1290.302138 0.408194 BFGS: 280 22:22:32 -1290.323620 0.406346 BFGS: 281 22:22:33 -1290.344979 0.404507 BFGS: 282 22:22:33 -1290.366216 0.402677 BFGS: 283 22:22:33 -1290.387332 0.400855 BFGS: 284 22:22:33 -1290.408328 0.399043 BFGS: 285 22:22:33 -1290.429204 0.397238 BFGS: 286 22:22:33 -1290.449961 0.395442 BFGS: 287 22:22:33 -1290.470600 0.393654 BFGS: 288 22:22:33 -1290.491120 0.391875 BFGS: 289 22:22:33 -1290.511523 0.390103 BFGS: 290 22:22:33 -1290.531810 0.388339 BFGS: 291 22:22:33 -1290.551980 0.386582 BFGS: 292 22:22:34 -1290.572035 0.384833 BFGS: 293 22:22:34 -1290.591975 0.383090 BFGS: 294 22:22:34 -1290.611801 0.381354 BFGS: 295 22:22:34 -1290.631512 0.379625 BFGS: 296 22:22:34 -1290.651110 0.377901 BFGS: 297 22:22:34 -1290.670595 0.376190 BFGS: 298 22:22:34 -1290.689969 0.374514 BFGS: 299 22:22:34 -1290.709234 0.372846 BFGS: 300 22:22:34 -1290.728389 0.371186 BFGS: 301 22:22:34 -1290.747435 0.369530 BFGS: 302 22:22:34 -1290.766372 0.367878 BFGS: 303 22:22:34 -1290.785200 0.366228 BFGS: 304 22:22:35 -1290.803920 0.364578 BFGS: 305 22:22:35 -1290.822531 0.362928 BFGS: 306 22:22:35 -1290.841033 0.361276 BFGS: 307 22:22:35 -1290.859427 0.359651 BFGS: 308 22:22:35 -1290.877717 0.358048 BFGS: 309 22:22:35 -1290.895903 0.356452 BFGS: 310 22:22:35 -1290.913985 0.354864 BFGS: 311 22:22:35 -1290.931965 0.353282 BFGS: 312 22:22:35 -1290.949842 0.351707 BFGS: 313 22:22:35 -1290.967618 0.350138 BFGS: 314 22:22:35 -1290.985292 0.348575 BFGS: 315 22:22:35 -1291.002865 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705 22:23:08 -1294.841533 0.157636 BFGS: 706 22:23:08 -1294.854297 0.156692 BFGS: 707 22:23:08 -1294.866936 0.155713 BFGS: 708 22:23:08 -1294.879453 0.154702 BFGS: 709 22:23:08 -1294.891849 0.153659 BFGS: 710 22:23:08 -1294.904126 0.152585 BFGS: 711 22:23:08 -1294.916285 0.151480 BFGS: 712 22:23:08 -1294.928325 0.150347 BFGS: 713 22:23:08 -1294.940247 0.149185 BFGS: 714 22:23:08 -1294.952053 0.147995 BFGS: 715 22:23:08 -1294.963740 0.146780 BFGS: 716 22:23:09 -1294.975309 0.145538 BFGS: 717 22:23:09 -1294.986760 0.144271 BFGS: 718 22:23:09 -1294.998092 0.143631 BFGS: 719 22:23:09 -1295.009303 0.144779 BFGS: 720 22:23:09 -1295.020394 0.145768 BFGS: 721 22:23:09 -1295.031363 0.146605 BFGS: 722 22:23:09 -1295.042208 0.147294 BFGS: 723 22:23:09 -1295.052929 0.147839 BFGS: 724 22:23:09 -1295.063524 0.148245 BFGS: 725 22:23:09 -1295.073992 0.148516 BFGS: 726 22:23:09 -1295.084332 0.148657 BFGS: 727 22:23:09 -1295.094541 0.148670 BFGS: 728 22:23:09 -1295.104619 0.148562 BFGS: 729 22:23:10 -1295.114564 0.148334 BFGS: 730 22:23:10 -1295.124375 0.147990 BFGS: 731 22:23:10 -1295.134049 0.147535 BFGS: 732 22:23:10 -1295.143585 0.146971 BFGS: 733 22:23:10 -1295.152982 0.146302 BFGS: 734 22:23:10 -1295.162237 0.145530 BFGS: 735 22:23:10 -1295.171350 0.144658 BFGS: 736 22:23:10 -1295.180319 0.143691 BFGS: 737 22:23:10 -1295.189141 0.142629 BFGS: 738 22:23:10 -1295.197816 0.141476 BFGS: 739 22:23:10 -1295.206342 0.140235 BFGS: 740 22:23:10 -1295.214717 0.138907 BFGS: 741 22:23:11 -1295.222939 0.137495 BFGS: 742 22:23:11 -1295.231007 0.136001 BFGS: 743 22:23:11 -1295.238920 0.134428 BFGS: 744 22:23:11 -1295.246676 0.132776 BFGS: 745 22:23:11 -1295.254273 0.131049 BFGS: 746 22:23:11 -1295.261709 0.129248 BFGS: 747 22:23:11 -1295.268984 0.127374 BFGS: 748 22:23:11 -1295.276096 0.125430 BFGS: 749 22:23:11 -1295.283043 0.123416 BFGS: 750 22:23:11 -1295.289824 0.121335 BFGS: 751 22:23:11 -1295.296437 0.119187 BFGS: 752 22:23:11 -1295.302881 0.116974 BFGS: 753 22:23:12 -1295.309155 0.114697 BFGS: 754 22:23:12 -1295.315256 0.112357 BFGS: 755 22:23:12 -1295.321185 0.109955 BFGS: 756 22:23:12 -1295.326938 0.107492 BFGS: 757 22:23:12 -1295.332515 0.104968 BFGS: 758 22:23:12 -1295.337915 0.102385 BFGS: 759 22:23:12 -1295.343136 0.099743 BFGS: 760 22:23:12 -1295.348177 0.097042 BFGS: 761 22:23:12 -1295.353036 0.094283 BFGS: 762 22:23:12 -1295.357712 0.091466 BFGS: 763 22:23:12 -1295.362204 0.088591 BFGS: 764 22:23:12 -1295.366510 0.085658 BFGS: 765 22:23:13 -1295.370630 0.082668 BFGS: 766 22:23:13 -1295.374560 0.079619 BFGS: 767 22:23:13 -1295.378302 0.076511 BFGS: 768 22:23:13 -1295.381852 0.073344 BFGS: 769 22:23:13 -1295.385209 0.070117 BFGS: 770 22:23:13 -1295.388373 0.066828 BFGS: 771 22:23:13 -1295.391341 0.063475 BFGS: 772 22:23:13 -1295.394112 0.060057 BFGS: 773 22:23:13 -1295.396686 0.056572 BFGS: 774 22:23:13 -1295.399059 0.053016 BFGS: 775 22:23:13 -1295.401231 0.049386 BFGS: 776 22:23:13 -1295.403201 0.045676 BFGS: 777 22:23:13 -1295.404965 0.041875 BFGS: 778 22:23:14 -1295.406523 0.037950 BFGS: 779 22:23:14 -1295.407879 0.033912 BFGS: 780 22:23:14 -1295.409037 0.030399 BFGS: 781 22:23:14 -1295.410001 0.027772 BFGS: 782 22:23:14 -1295.410778 0.025079 BFGS: 783 22:23:14 -1295.411378 0.022596 BFGS: 784 22:23:14 -1295.411813 0.024407 BFGS: 785 22:23:14 -1295.412109 0.025849 BFGS: 786 22:23:14 -1295.412326 0.026502 BFGS: 787 22:23:14 -1295.412537 0.025634 BFGS: 788 22:23:14 -1295.413133 0.020691 BFGS: 789 22:23:14 -1295.413842 0.017219 BFGS: 790 22:23:15 -1295.414303 0.017430 BFGS: 791 22:23:15 -1295.414444 0.013330 BFGS: 792 22:23:15 -1295.414475 0.010416 BFGS: 793 22:23:15 -1295.414504 0.007508 BFGS: 794 22:23:15 -1295.414551 0.002977 BFGS: 795 22:23:15 -1295.414592 0.002253 BFGS: 796 22:23:15 -1295.414611 0.002160 BFGS: 797 22:23:15 -1295.414615 0.001322 BFGS: 798 22:23:15 -1295.414616 0.000674 BFGS: 799 22:23:15 -1295.414616 0.000257 BFGS: 800 22:23:15 -1295.414616 0.000142 BFGS: 801 22:23:15 -1295.414616 0.000065 BFGS: 802 22:23:15 -1295.414616 0.000041 BFGS: 803 22:23:16 -1295.414616 0.000030 BFGS: 804 22:23:16 -1295.414616 0.000016 BFGS: 805 22:23:16 -1295.414616 0.000007 BFGS: 806 22:23:16 -1295.414616 0.000004 BFGS: 807 22:23:16 -1295.414616 0.000002 BFGS: 808 22:23:16 -1295.414616 0.000001 BFGS: 809 22:23:16 -1295.414616 0.000000 BFGS: 810 22:23:16 -1295.414616 0.000000 BFGS: 811 22:23:16 -1295.414616 0.000000 BFGS: 812 22:23:16 -1295.414616 0.000000 BFGS: 813 22:23:16 -1295.414616 0.000000 BFGS: 814 22:23:16 -1295.414616 0.000000 BFGS: 815 22:23:16 -1295.414616 0.000000 Minimization converged after 815 steps. Maximum force component: 6.495937418234494e-09 eV/Angstrom Maximum stress component: 1.466930340445686e-10 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'] basis = [[0.10890068 0.89109932 0.14946702] [0.10890068 0.21780136 0.14946702] [0.78219864 0.89109932 0.14946702] [0.89109932 0.10890068 0.85053298] [0.21780136 0.10890068 0.85053298] [0.89109932 0.78219864 0.85053298] [0.77556735 0.22443265 0.48280035] [0.77556735 0.55113469 0.48280035] [0.44886531 0.22443265 0.48280035] [0.55776599 0.44223401 0.18386632] [0.88446802 0.44223401 0.18386632] [0.55776599 0.11553198 0.18386632] [0.44223401 0.55776599 0.81613368] [0.44223401 0.88446802 0.81613368] [0.11553198 0.55776599 0.81613368] [0.22443265 0.77556735 0.51719965] [0.55113469 0.77556735 0.51719965] [0.22443265 0.44886531 0.51719965] [0.14527352 0.85472648 0.1091389 ] [0.14527352 0.29054705 0.1091389 ] [0.70945295 0.85472648 0.1091389 ] [0.85472648 0.14527352 0.8908611 ] [0.29054705 0.14527352 0.8908611 ] [0.85472648 0.70945295 0.8908611 ] [0.81194019 0.18805981 0.44247223] [0.81194019 0.62388038 0.44247223] [0.37611962 0.18805981 0.44247223] [0.52139314 0.47860686 0.22419444] [0.95721371 0.47860686 0.22419444] [0.52139314 0.04278629 0.22419444] [0.47860686 0.52139314 0.77580556] [0.47860686 0.95721371 0.77580556] [0.04278629 0.52139314 0.77580556] [0.18805981 0.81194019 0.55752777] [0.62388038 0.81194019 0.55752777] [0.18805981 0.37611962 0.55752777] [0.69635782 0.12438827 0.15738224] [0.87561173 0.57196955 0.15738224] [0.42803045 0.30364218 0.15738224] [0.12438827 0.69635782 0.84261776] [0.57196955 0.87561173 0.84261776] [0.30364218 0.42803045 0.84261776] [0.36302449 0.4577216 0.49071557] [0.5422784 0.90530289 0.49071557] [0.09469711 0.63697551 0.49071557] [0.79105494 0.02969116 0.1759511 ] [0.23863622 0.20894506 0.1759511 ] [0.97030884 0.76136378 0.1759511 ] [0.02969116 0.79105494 0.8240489 ] [0.20894506 0.23863622 0.8240489 ] [0.76136378 0.97030884 0.8240489 ] [0.4577216 0.36302449 0.50928443] [0.90530289 0.5422784 0.50928443] [0.63697551 0.09469711 0.50928443] [0.30364218 0.87561173 0.84261776] [0.12438827 0.42803045 0.84261776] [0.57196955 0.69635782 0.84261776] [0.87561173 0.30364218 0.15738224] [0.42803045 0.12438827 0.15738224] [0.69635782 0.57196955 0.15738224] [0.97030884 0.20894506 0.1759511 ] [0.79105494 0.76136378 0.1759511 ] [0.23863622 0.02969116 0.1759511 ] [0.5422784 0.63697551 0.49071557] [0.09469711 0.4577216 0.49071557] [0.36302449 0.90530289 0.49071557] [0.63697551 0.5422784 0.50928443] [0.4577216 0.09469711 0.50928443] [0.90530289 0.36302449 0.50928443] [0.20894506 0.97030884 0.8240489 ] [0.76136378 0.79105494 0.8240489 ] [0.02969116 0.23863622 0.8240489 ] [0.60939273 0.06155262 0.11596893] [0.93844738 0.54784011 0.11596893] [0.45215989 0.39060727 0.11596893] [0.06155262 0.60939273 0.88403107] [0.54784011 0.93844738 0.88403107] [0.39060727 0.45215989 0.88403107] [0.2760594 0.39488595 0.44930227] [0.60511405 0.88117345 0.44930227] [0.11882655 0.7239406 0.44930227] [0.72821929 0.94272607 0.2173644 ] [0.21450678 0.27178071 0.2173644 ] [0.05727393 0.78549322 0.2173644 ] [0.94272607 0.72821929 0.7826356 ] [0.27178071 0.21450678 0.7826356 ] [0.78549322 0.05727393 0.7826356 ] [0.39488595 0.2760594 0.55069773] [0.88117345 0.60511405 0.55069773] [0.7239406 0.11882655 0.55069773] [0.39060727 0.93844738 0.88403107] [0.06155262 0.45215989 0.88403107] [0.54784011 0.60939273 0.88403107] [0.93844738 0.39060727 0.11596893] [0.45215989 0.06155262 0.11596893] [0.60939273 0.54784011 0.11596893] [0.05727393 0.27178071 0.2173644 ] [0.72821929 0.78549322 0.2173644 ] [0.21450678 0.94272607 0.2173644 ] [0.60511405 0.7239406 0.44930227] [0.11882655 0.39488595 0.44930227] [0.2760594 0.88117345 0.44930227] [0.7239406 0.60511405 0.55069773] [0.39488595 0.11882655 0.55069773] [0.88117345 0.2760594 0.55069773] [0.27178071 0.05727393 0.7826356 ] [0.78549322 0.72821929 0.7826356 ] [0.94272607 0.21450678 0.7826356 ] [0.62590378 0.68440191 0.09210396] [0.31559809 0.94150187 0.09210396] [0.05849813 0.37409622 0.09210396] [0.68440191 0.62590378 0.90789604] [0.94150187 0.31559809 0.90789604] [0.37409622 0.05849813 0.90789604] [0.29257045 0.01773525 0.42543729] [0.98226475 0.2748352 0.42543729] [0.7251648 0.70742955 0.42543729] [0.35106858 0.95923711 0.24122938] [0.60816853 0.64893142 0.24122938] [0.04076289 0.39183147 0.24122938] [0.95923711 0.35106858 0.75877062] [0.64893142 0.60816853 0.75877062] [0.39183147 0.04076289 0.75877062] [0.01773525 0.29257045 0.57456271] [0.2748352 0.98226475 0.57456271] [0.70742955 0.7251648 0.57456271] [0.37409622 0.31559809 0.90789604] [0.68440191 0.05849813 0.90789604] [0.94150187 0.62590378 0.90789604] [0.31559809 0.37409622 0.09210396] [0.05849813 0.68440191 0.09210396] [0.62590378 0.94150187 0.09210396] [0.04076289 0.64893142 0.24122938] [0.35106858 0.39183147 0.24122938] [0.60816853 0.95923711 0.24122938] [0.98226475 0.70742955 0.42543729] [0.7251648 0.01773525 0.42543729] [0.29257045 0.2748352 0.42543729] [0.70742955 0.98226475 0.57456271] [0.01773525 0.7251648 0.57456271] [0.2748352 0.29257045 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0.66883918 0.26858059] [0.33116082 0.82184097 0.26858059] [0.84265318 0.8448257 0.39808608] [0.00217251 0.15734682 0.39808608] [0.1551743 0.99782749 0.39808608] [0.8448257 0.84265318 0.60191392] [0.15734682 0.00217251 0.60191392] [0.99782749 0.1551743 0.60191392] [0.50931985 0.17815903 0.73141941] [0.66883918 0.49068015 0.73141941] [0.82184097 0.33116082 0.73141941]] cellpar = Cell([[9.293454168689575, 5.5853325448153e-18, -1.7621689645352898e-36], [-4.646727084344787, 8.048367398991632, -3.611938109310973e-36], [-4.1141421642175915e-37, -1.1019580662056917e-35, 31.924122667767193]]) forces = [[-4.13196432e-10 2.38559071e-10 -3.05932495e-09] [-3.89587469e-26 -4.77118143e-10 -3.05932495e-09] [ 4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-2.10987930e-26 4.77118143e-10 3.05932495e-09] [-4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 1.41213873e-25 -4.77118143e-10 -3.05932495e-09] [ 4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-1.32855121e-25 4.77118143e-10 3.05932495e-09] [-4.13196432e-10 2.38559071e-10 -3.05932495e-09] [-8.22987835e-26 -4.77118143e-10 -3.05932495e-09] [ 4.13196432e-10 2.38559071e-10 -3.05932495e-09] [ 4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-4.13196432e-10 -2.38559071e-10 3.05932495e-09] [-8.11563330e-26 4.77118143e-10 3.05932495e-09] [-2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 6.75073306e-25 -2.97852164e-09 -3.43538248e-09] [ 2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-1.61177980e-25 2.97852164e-09 3.43538248e-09] [-2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 1.61177980e-25 -2.97852164e-09 -3.43538248e-09] [ 2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-2.57947541e-09 -1.48926082e-09 3.43538248e-09] [ 2.52412326e-25 2.97852164e-09 3.43538248e-09] [-2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 4.01408140e-25 -2.97852164e-09 -3.43538248e-09] [ 2.57947541e-09 1.48926082e-09 -3.43538248e-09] [ 2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-2.57947541e-09 -1.48926082e-09 3.43538248e-09] [-6.41638300e-25 2.97852164e-09 3.43538248e-09] [ 6.62607255e-10 2.50730005e-09 1.38017262e-09] [-2.50268917e-09 -6.79815310e-10 1.38017262e-09] [ 1.84008191e-09 -1.82748474e-09 1.38017262e-09] [ 1.84008191e-09 1.82748474e-09 -1.38017262e-09] [ 6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [-2.50268917e-09 6.79815310e-10 -1.38017262e-09] [ 6.62607255e-10 2.50730005e-09 1.38017262e-09] [-2.50268917e-09 -6.79815310e-10 1.38017262e-09] [ 1.84008191e-09 -1.82748474e-09 1.38017262e-09] [ 1.84008191e-09 1.82748474e-09 -1.38017262e-09] [ 6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [-2.50268917e-09 6.79815310e-10 -1.38017262e-09] [ 6.62607255e-10 2.50730005e-09 1.38017262e-09] [-2.50268917e-09 -6.79815310e-10 1.38017262e-09] [ 1.84008191e-09 -1.82748474e-09 1.38017262e-09] [ 1.84008191e-09 1.82748474e-09 -1.38017262e-09] [ 6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [-2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [ 2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-1.84008191e-09 1.82748474e-09 -1.38017262e-09] [-1.84008191e-09 -1.82748474e-09 1.38017262e-09] [-6.62607255e-10 2.50730005e-09 1.38017262e-09] [ 2.50268917e-09 -6.79815310e-10 1.38017262e-09] [-6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [ 2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-1.84008191e-09 1.82748474e-09 -1.38017262e-09] [-1.84008191e-09 -1.82748474e-09 1.38017262e-09] [-6.62607255e-10 2.50730005e-09 1.38017262e-09] [ 2.50268917e-09 -6.79815310e-10 1.38017262e-09] [-6.62607255e-10 -2.50730005e-09 -1.38017262e-09] [ 2.50268917e-09 6.79815310e-10 -1.38017262e-09] [-1.84008191e-09 1.82748474e-09 -1.38017262e-09] [-1.84008191e-09 -1.82748474e-09 1.38017262e-09] [-6.62607255e-10 2.50730005e-09 1.38017262e-09] [ 2.50268917e-09 -6.79815310e-10 1.38017262e-09] [-1.60354052e-09 3.77544942e-09 9.15783820e-11] [-2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [-2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-1.60354052e-09 3.77544942e-09 9.15783820e-11] [-2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [-2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-1.60354052e-09 3.77544942e-09 9.15783820e-11] [-2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [-2.46786485e-09 3.27643154e-09 -9.15783820e-11] [ 1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [ 2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 1.60354052e-09 3.77544942e-09 9.15783820e-11] [ 2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [ 2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 1.60354052e-09 3.77544942e-09 9.15783820e-11] [ 2.46786485e-09 -3.27643154e-09 9.15783820e-11] [ 1.60354052e-09 -3.77544942e-09 -9.15783820e-11] [ 2.46786485e-09 3.27643154e-09 -9.15783820e-11] [-4.07140537e-09 4.99017881e-10 -9.15783820e-11] [-4.07140537e-09 -4.99017881e-10 9.15783820e-11] [ 1.60354052e-09 3.77544942e-09 9.15783820e-11] [ 2.46786485e-09 -3.27643154e-09 9.15783820e-11] [-6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [ 5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-6.13898884e-09 2.35883426e-09 5.49806077e-10] [ 5.11230481e-09 4.13710316e-09 5.49806077e-10] [-6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [ 5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-6.13898884e-09 2.35883426e-09 5.49806077e-10] [ 5.11230481e-09 4.13710316e-09 5.49806077e-10] [-6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [ 5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-6.13898884e-09 2.35883426e-09 5.49806077e-10] [ 5.11230481e-09 4.13710316e-09 5.49806077e-10] [ 6.13898884e-09 2.35883426e-09 5.49806077e-10] [-5.11230481e-09 4.13710316e-09 5.49806077e-10] [-1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [-5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 6.13898884e-09 2.35883426e-09 5.49806077e-10] [-5.11230481e-09 4.13710316e-09 5.49806077e-10] [-1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [-5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [ 6.13898884e-09 2.35883426e-09 5.49806077e-10] [-5.11230481e-09 4.13710316e-09 5.49806077e-10] [-1.02668403e-09 -6.49593742e-09 5.49806077e-10] [-1.02668403e-09 6.49593742e-09 -5.49806077e-10] [ 6.13898884e-09 -2.35883426e-09 -5.49806077e-10] [-5.11230481e-09 -4.13710316e-09 -5.49806077e-10] [-5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [ 4.12295342e-09 1.78309911e-09 -1.53189203e-09] [-3.60568584e-09 2.67903284e-09 -1.53189203e-09] [-3.60568584e-09 -2.67903284e-09 1.53189203e-09] [-5.17267580e-10 4.46213196e-09 1.53189203e-09] [ 4.12295342e-09 -1.78309911e-09 1.53189203e-09] [-5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [ 4.12295342e-09 1.78309911e-09 -1.53189203e-09] [-3.60568584e-09 2.67903284e-09 -1.53189203e-09] [-3.60568584e-09 -2.67903284e-09 1.53189203e-09] [-5.17267580e-10 4.46213196e-09 1.53189203e-09] [ 4.12295342e-09 -1.78309911e-09 1.53189203e-09] [-5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [ 4.12295342e-09 1.78309911e-09 -1.53189203e-09] [-3.60568584e-09 2.67903284e-09 -1.53189203e-09] [-3.60568584e-09 -2.67903284e-09 1.53189203e-09] [-5.17267580e-10 4.46213196e-09 1.53189203e-09] [ 4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 5.17267580e-10 4.46213196e-09 1.53189203e-09] [-4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 3.60568584e-09 -2.67903284e-09 1.53189203e-09] [ 3.60568584e-09 2.67903284e-09 -1.53189203e-09] [ 5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [-4.12295342e-09 1.78309911e-09 -1.53189203e-09] [ 5.17267580e-10 4.46213196e-09 1.53189203e-09] [-4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 3.60568584e-09 -2.67903284e-09 1.53189203e-09] [ 3.60568584e-09 2.67903284e-09 -1.53189203e-09] [ 5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [-4.12295342e-09 1.78309911e-09 -1.53189203e-09] [ 5.17267580e-10 4.46213196e-09 1.53189203e-09] [-4.12295342e-09 -1.78309911e-09 1.53189203e-09] [ 3.60568584e-09 -2.67903284e-09 1.53189203e-09] [ 3.60568584e-09 2.67903284e-09 -1.53189203e-09] [ 5.17267580e-10 -4.46213196e-09 -1.53189203e-09] [-4.12295342e-09 1.78309911e-09 -1.53189203e-09]] stress = [ 7.38738001e-11 7.38738001e-11 -1.46693034e-10 1.02360083e-46 2.81303100e-47 5.97215902e-26] energy per atom = -7.196747869352308 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0