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_001 ==== 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 09:36:39 -1272.818324 2.142518 BFGS: 1 09:36:39 -1276.216071 1.546708 BFGS: 2 09:36:40 -1277.053631 1.423257 BFGS: 3 09:36:40 -1277.455440 1.454649 BFGS: 4 09:36:42 -1277.628268 1.473291 BFGS: 5 09:36:42 -1277.784205 1.482300 BFGS: 6 09:36:42 -1277.876883 1.478765 BFGS: 7 09:36:43 -1277.948187 1.470687 BFGS: 8 09:36:44 -1278.013241 1.460847 BFGS: 9 09:36:45 -1278.076387 1.450650 BFGS: 10 09:36:46 -1278.139095 1.440621 BFGS: 11 09:36:47 -1278.201844 1.430867 BFGS: 12 09:36:48 -1278.264814 1.421444 BFGS: 13 09:36:49 -1278.328061 1.412321 BFGS: 14 09:36:50 -1278.391594 1.403476 BFGS: 15 09:36:50 -1278.455401 1.394873 BFGS: 16 09:36:52 -1278.519463 1.386485 BFGS: 17 09:36:54 -1278.583760 1.378286 BFGS: 18 09:36:55 -1278.648268 1.370256 BFGS: 19 09:36:55 -1278.712967 1.362376 BFGS: 20 09:36:56 -1278.777838 1.354632 BFGS: 21 09:36:56 -1278.842861 1.347014 BFGS: 22 09:36:56 -1278.908020 1.339510 BFGS: 23 09:36:57 -1278.973300 1.332113 BFGS: 24 09:36:57 -1279.038686 1.324816 BFGS: 25 09:36:57 -1279.104164 1.317612 BFGS: 26 09:36:58 -1279.169722 1.310498 BFGS: 27 09:36:58 -1279.235349 1.303468 BFGS: 28 09:36:59 -1279.301033 1.296518 BFGS: 29 09:36:59 -1279.366764 1.289646 BFGS: 30 09:36:59 -1279.432531 1.282848 BFGS: 31 09:37:00 -1279.498327 1.276122 BFGS: 32 09:37:00 -1279.564142 1.269465 BFGS: 33 09:37:00 -1279.629966 1.262875 BFGS: 34 09:37:02 -1279.695793 1.256350 BFGS: 35 09:37:02 -1279.761613 1.249887 BFGS: 36 09:37:03 -1279.827420 1.243486 BFGS: 37 09:37:04 -1279.893206 1.237144 BFGS: 38 09:37:05 -1279.958962 1.230861 BFGS: 39 09:37:06 -1280.024684 1.224633 BFGS: 40 09:37:07 -1280.090363 1.218461 BFGS: 41 09:37:07 -1280.155993 1.212343 BFGS: 42 09:37:08 -1280.221567 1.206276 BFGS: 43 09:37:09 -1280.287079 1.200262 BFGS: 44 09:37:10 -1280.352523 1.194297 BFGS: 45 09:37:11 -1280.417893 1.188381 BFGS: 46 09:37:11 -1280.483182 1.182514 BFGS: 47 09:37:12 -1280.548386 1.176693 BFGS: 48 09:37:14 -1280.613498 1.170918 BFGS: 49 09:37:15 -1280.678512 1.165188 BFGS: 50 09:37:17 -1280.743425 1.159502 BFGS: 51 09:37:19 -1280.808229 1.153860 BFGS: 52 09:37:21 -1280.872920 1.148260 BFGS: 53 09:37:22 -1280.937494 1.142701 BFGS: 54 09:37:23 -1281.001945 1.137183 BFGS: 55 09:37:25 -1281.066268 1.131705 BFGS: 56 09:37:26 -1281.130458 1.126267 BFGS: 57 09:37:27 -1281.194512 1.120867 BFGS: 58 09:37:28 -1281.258425 1.115505 BFGS: 59 09:37:29 -1281.322192 1.110180 BFGS: 60 09:37:31 -1281.385809 1.104892 BFGS: 61 09:37:32 -1281.449273 1.099639 BFGS: 62 09:37:34 -1281.512579 1.094422 BFGS: 63 09:37:35 -1281.575723 1.089240 BFGS: 64 09:37:37 -1281.638701 1.084091 BFGS: 65 09:37:38 -1281.701511 1.078977 BFGS: 66 09:37:38 -1281.764148 1.073895 BFGS: 67 09:37:39 -1281.826609 1.068846 BFGS: 68 09:37:40 -1281.888891 1.063829 BFGS: 69 09:37:41 -1281.950991 1.058844 BFGS: 70 09:37:42 -1282.012905 1.053890 BFGS: 71 09:37:44 -1282.074631 1.048966 BFGS: 72 09:37:45 -1282.136165 1.044072 BFGS: 73 09:37:46 -1282.197505 1.039208 BFGS: 74 09:37:48 -1282.258649 1.034373 BFGS: 75 09:37:50 -1282.319593 1.029568 BFGS: 76 09:37:51 -1282.380335 1.024790 BFGS: 77 09:37:52 -1282.440873 1.020041 BFGS: 78 09:37:53 -1282.501204 1.015319 BFGS: 79 09:37:54 -1282.561327 1.010625 BFGS: 80 09:37:56 -1282.621239 1.005958 BFGS: 81 09:37:57 -1282.680938 1.001317 BFGS: 82 09:37:58 -1282.740423 0.996702 BFGS: 83 09:37:59 -1282.799691 0.992114 BFGS: 84 09:38:00 -1282.858741 0.987551 BFGS: 85 09:38:01 -1282.917571 0.983013 BFGS: 86 09:38:02 -1282.976179 0.978501 BFGS: 87 09:38:03 -1283.034565 0.974013 BFGS: 88 09:38:04 -1283.092726 0.969549 BFGS: 89 09:38:04 -1283.150661 0.965110 BFGS: 90 09:38:05 -1283.208369 0.960694 BFGS: 91 09:38:07 -1283.265849 0.956302 BFGS: 92 09:38:08 -1283.323100 0.951933 BFGS: 93 09:38:09 -1283.380120 0.947588 BFGS: 94 09:38:10 -1283.436909 0.943265 BFGS: 95 09:38:13 -1283.493466 0.938964 BFGS: 96 09:38:15 -1283.549789 0.934687 BFGS: 97 09:38:16 -1283.605879 0.930431 BFGS: 98 09:38:19 -1283.661734 0.926197 BFGS: 99 09:38:20 -1283.717353 0.921984 BFGS: 100 09:38:22 -1283.772737 0.917794 BFGS: 101 09:38:24 -1283.827884 0.913624 BFGS: 102 09:38:25 -1283.882794 0.909475 BFGS: 103 09:38:27 -1283.937467 0.905348 BFGS: 104 09:38:28 -1283.991902 0.901241 BFGS: 105 09:38:29 -1284.046099 0.897154 BFGS: 106 09:38:30 -1284.100057 0.893088 BFGS: 107 09:38:31 -1284.153777 0.889042 BFGS: 108 09:38:32 -1284.207258 0.885015 BFGS: 109 09:38:33 -1284.260499 0.881009 BFGS: 110 09:38:34 -1284.313502 0.877022 BFGS: 111 09:38:35 -1284.366265 0.873054 BFGS: 112 09:38:36 -1284.418789 0.869106 BFGS: 113 09:38:37 -1284.471074 0.865177 BFGS: 114 09:38:38 -1284.523119 0.861267 BFGS: 115 09:38:39 -1284.574925 0.857375 BFGS: 116 09:38:40 -1284.626492 0.853502 BFGS: 117 09:38:40 -1284.677820 0.849648 BFGS: 118 09:38:41 -1284.728909 0.845812 BFGS: 119 09:38:42 -1284.779760 0.841994 BFGS: 120 09:38:42 -1284.830372 0.838194 BFGS: 121 09:38:43 -1284.880747 0.834413 BFGS: 122 09:38:44 -1284.930883 0.830649 BFGS: 123 09:38:45 -1284.980782 0.826902 BFGS: 124 09:38:46 -1285.030444 0.823174 BFGS: 125 09:38:48 -1285.079869 0.819462 BFGS: 126 09:38:48 -1285.129057 0.815768 BFGS: 127 09:38:49 -1285.178010 0.812092 BFGS: 128 09:38:50 -1285.226727 0.808432 BFGS: 129 09:38:51 -1285.275209 0.804789 BFGS: 130 09:38:52 -1285.323456 0.801164 BFGS: 131 09:38:52 -1285.371469 0.797555 BFGS: 132 09:38:53 -1285.419249 0.793962 BFGS: 133 09:38:54 -1285.466795 0.790386 BFGS: 134 09:38:55 -1285.514109 0.786827 BFGS: 135 09:38:55 -1285.561191 0.783284 BFGS: 136 09:38:56 -1285.608041 0.779757 BFGS: 137 09:38:57 -1285.654661 0.776246 BFGS: 138 09:38:57 -1285.701050 0.772752 BFGS: 139 09:38:58 -1285.747210 0.769273 BFGS: 140 09:38:59 -1285.793140 0.765810 BFGS: 141 09:39:00 -1285.838843 0.762363 BFGS: 142 09:39:01 -1285.884317 0.758931 BFGS: 143 09:39:02 -1285.929565 0.755516 BFGS: 144 09:39:03 -1285.974587 0.752115 BFGS: 145 09:39:04 -1286.019382 0.748730 BFGS: 146 09:39:05 -1286.063953 0.745360 BFGS: 147 09:39:07 -1286.108299 0.742006 BFGS: 148 09:39:07 -1286.152422 0.738666 BFGS: 149 09:39:08 -1286.196323 0.735342 BFGS: 150 09:39:09 -1286.240001 0.732033 BFGS: 151 09:39:10 -1286.283457 0.728738 BFGS: 152 09:39:11 -1286.326693 0.725459 BFGS: 153 09:39:13 -1286.369710 0.722194 BFGS: 154 09:39:14 -1286.412507 0.718944 BFGS: 155 09:39:16 -1286.455086 0.715708 BFGS: 156 09:39:17 -1286.497447 0.712487 BFGS: 157 09:39:18 -1286.539591 0.709280 BFGS: 158 09:39:19 -1286.581520 0.706088 BFGS: 159 09:39:20 -1286.623233 0.702910 BFGS: 160 09:39:21 -1286.664731 0.699746 BFGS: 161 09:39:22 -1286.706016 0.696596 BFGS: 162 09:39:23 -1286.747089 0.693461 BFGS: 163 09:39:24 -1286.787949 0.690339 BFGS: 164 09:39:25 -1286.828597 0.687231 BFGS: 165 09:39:26 -1286.869035 0.684138 BFGS: 166 09:39:26 -1286.909264 0.681058 BFGS: 167 09:39:27 -1286.949284 0.677991 BFGS: 168 09:39:28 -1286.989095 0.674939 BFGS: 169 09:39:29 -1287.028700 0.671900 BFGS: 170 09:39:30 -1287.068098 0.668875 BFGS: 171 09:39:31 -1287.107290 0.665863 BFGS: 172 09:39:32 -1287.146277 0.662864 BFGS: 173 09:39:32 -1287.185061 0.659879 BFGS: 174 09:39:33 -1287.223641 0.656907 BFGS: 175 09:39:34 -1287.262019 0.653948 BFGS: 176 09:39:35 -1287.300195 0.651003 BFGS: 177 09:39:35 -1287.338171 0.648070 BFGS: 178 09:39:36 -1287.375947 0.645151 BFGS: 179 09:39:36 -1287.413523 0.642244 BFGS: 180 09:39:37 -1287.450902 0.639351 BFGS: 181 09:39:37 -1287.488083 0.636470 BFGS: 182 09:39:38 -1287.525067 0.633602 BFGS: 183 09:39:39 -1287.561856 0.630747 BFGS: 184 09:39:40 -1287.598450 0.627905 BFGS: 185 09:39:41 -1287.634849 0.625075 BFGS: 186 09:39:41 -1287.671055 0.622258 BFGS: 187 09:39:42 -1287.707069 0.619453 BFGS: 188 09:39:43 -1287.742891 0.616660 BFGS: 189 09:39:44 -1287.778522 0.613881 BFGS: 190 09:39:45 -1287.813964 0.611113 BFGS: 191 09:39:46 -1287.849216 0.608358 BFGS: 192 09:39:46 -1287.884279 0.605615 BFGS: 193 09:39:47 -1287.919155 0.602884 BFGS: 194 09:39:48 -1287.953844 0.600165 BFGS: 195 09:39:48 -1287.988347 0.597458 BFGS: 196 09:39:49 -1288.022665 0.594764 BFGS: 197 09:39:50 -1288.056799 0.592081 BFGS: 198 09:39:50 -1288.090749 0.589410 BFGS: 199 09:39:50 -1288.124517 0.586751 BFGS: 200 09:39:51 -1288.158102 0.584104 BFGS: 201 09:39:51 -1288.191507 0.581469 BFGS: 202 09:39:52 -1288.224731 0.578845 BFGS: 203 09:39:53 -1288.257776 0.576233 BFGS: 204 09:39:54 -1288.290642 0.573632 BFGS: 205 09:39:54 -1288.323330 0.571043 BFGS: 206 09:39:55 -1288.355841 0.568466 BFGS: 207 09:39:55 -1288.388175 0.565900 BFGS: 208 09:39:56 -1288.420334 0.563345 BFGS: 209 09:39:57 -1288.452319 0.560802 BFGS: 210 09:39:57 -1288.484129 0.558270 BFGS: 211 09:39:58 -1288.515767 0.555749 BFGS: 212 09:39:59 -1288.547231 0.553239 BFGS: 213 09:40:00 -1288.578525 0.550741 BFGS: 214 09:40:01 -1288.609647 0.548254 BFGS: 215 09:40:01 -1288.640600 0.545777 BFGS: 216 09:40:02 -1288.671383 0.543312 BFGS: 217 09:40:03 -1288.701998 0.540857 BFGS: 218 09:40:03 -1288.732446 0.538414 BFGS: 219 09:40:03 -1288.762726 0.535981 BFGS: 220 09:40:04 -1288.792840 0.533559 BFGS: 221 09:40:05 -1288.822789 0.531148 BFGS: 222 09:40:06 -1288.852573 0.528748 BFGS: 223 09:40:06 -1288.882194 0.526358 BFGS: 224 09:40:07 -1288.911651 0.523979 BFGS: 225 09:40:07 -1288.940946 0.521610 BFGS: 226 09:40:08 -1288.970080 0.519252 BFGS: 227 09:40:08 -1288.999053 0.516904 BFGS: 228 09:40:09 -1289.027866 0.514567 BFGS: 229 09:40:09 -1289.056519 0.512240 BFGS: 230 09:40:10 -1289.085014 0.509924 BFGS: 231 09:40:10 -1289.113351 0.507617 BFGS: 232 09:40:11 -1289.141531 0.505321 BFGS: 233 09:40:11 -1289.169555 0.503036 BFGS: 234 09:40:12 -1289.197424 0.500760 BFGS: 235 09:40:13 -1289.225137 0.498494 BFGS: 236 09:40:13 -1289.252697 0.496239 BFGS: 237 09:40:14 -1289.280103 0.493993 BFGS: 238 09:40:15 -1289.307356 0.491758 BFGS: 239 09:40:17 -1289.334458 0.489532 BFGS: 240 09:40:17 -1289.361409 0.487316 BFGS: 241 09:40:18 -1289.388209 0.485111 BFGS: 242 09:40:19 -1289.414859 0.482914 BFGS: 243 09:40:20 -1289.441361 0.480728 BFGS: 244 09:40:20 -1289.467714 0.478551 BFGS: 245 09:40:21 -1289.493920 0.476384 BFGS: 246 09:40:22 -1289.519979 0.474227 BFGS: 247 09:40:23 -1289.545892 0.472079 BFGS: 248 09:40:24 -1289.571659 0.469941 BFGS: 249 09:40:24 -1289.597282 0.467812 BFGS: 250 09:40:25 -1289.622761 0.465693 BFGS: 251 09:40:25 -1289.648096 0.463583 BFGS: 252 09:40:26 -1289.673289 0.461482 BFGS: 253 09:40:27 -1289.698340 0.459391 BFGS: 254 09:40:28 -1289.723250 0.457309 BFGS: 255 09:40:28 -1289.748020 0.455236 BFGS: 256 09:40:29 -1289.772650 0.453172 BFGS: 257 09:40:30 -1289.797141 0.451118 BFGS: 258 09:40:31 -1289.821493 0.449073 BFGS: 259 09:40:32 -1289.845707 0.447036 BFGS: 260 09:40:32 -1289.869785 0.445009 BFGS: 261 09:40:33 -1289.893726 0.442991 BFGS: 262 09:40:34 -1289.917532 0.440982 BFGS: 263 09:40:35 -1289.941203 0.438981 BFGS: 264 09:40:36 -1289.964739 0.436990 BFGS: 265 09:40:37 -1289.988142 0.435007 BFGS: 266 09:40:38 -1290.011412 0.433034 BFGS: 267 09:40:39 -1290.034549 0.431069 BFGS: 268 09:40:40 -1290.057555 0.429113 BFGS: 269 09:40:41 -1290.080431 0.427166 BFGS: 270 09:40:41 -1290.103175 0.425228 BFGS: 271 09:40:42 -1290.125791 0.423300 BFGS: 272 09:40:43 -1290.148278 0.421380 BFGS: 273 09:40:43 -1290.170636 0.419469 BFGS: 274 09:40:44 -1290.192868 0.417567 BFGS: 275 09:40:45 -1290.214972 0.415675 BFGS: 276 09:40:45 -1290.236951 0.413791 BFGS: 277 09:40:46 -1290.258804 0.411916 BFGS: 278 09:40:47 -1290.280533 0.410051 BFGS: 279 09:40:47 -1290.302138 0.408194 BFGS: 280 09:40:48 -1290.323620 0.406346 BFGS: 281 09:40:49 -1290.344979 0.404507 BFGS: 282 09:40:50 -1290.366216 0.402677 BFGS: 283 09:40:50 -1290.387332 0.400855 BFGS: 284 09:40:51 -1290.408328 0.399043 BFGS: 285 09:40:52 -1290.429204 0.397238 BFGS: 286 09:40:53 -1290.449961 0.395442 BFGS: 287 09:40:53 -1290.470600 0.393654 BFGS: 288 09:40:54 -1290.491120 0.391875 BFGS: 289 09:40:55 -1290.511523 0.390103 BFGS: 290 09:40:55 -1290.531810 0.388339 BFGS: 291 09:40:56 -1290.551980 0.386582 BFGS: 292 09:40:57 -1290.572035 0.384833 BFGS: 293 09:40:58 -1290.591975 0.383090 BFGS: 294 09:40:58 -1290.611801 0.381354 BFGS: 295 09:40:59 -1290.631512 0.379625 BFGS: 296 09:41:00 -1290.651110 0.377901 BFGS: 297 09:41:01 -1290.670595 0.376190 BFGS: 298 09:41:01 -1290.689969 0.374514 BFGS: 299 09:41:02 -1290.709234 0.372846 BFGS: 300 09:41:03 -1290.728389 0.371186 BFGS: 301 09:41:04 -1290.747435 0.369530 BFGS: 302 09:41:05 -1290.766372 0.367878 BFGS: 303 09:41:05 -1290.785200 0.366228 BFGS: 304 09:41:06 -1290.803920 0.364578 BFGS: 305 09:41:07 -1290.822531 0.362928 BFGS: 306 09:41:07 -1290.841033 0.361276 BFGS: 307 09:41:07 -1290.859427 0.359651 BFGS: 308 09:41:08 -1290.877717 0.358048 BFGS: 309 09:41:08 -1290.895903 0.356452 BFGS: 310 09:41:08 -1290.913985 0.354864 BFGS: 311 09:41:09 -1290.931965 0.353282 BFGS: 312 09:41:09 -1290.949842 0.351707 BFGS: 313 09:41:09 -1290.967618 0.350138 BFGS: 314 09:41:10 -1290.985292 0.348575 BFGS: 315 09:41:10 -1291.002865 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705 09:43:37 -1294.841533 0.157636 BFGS: 706 09:43:38 -1294.854297 0.156692 BFGS: 707 09:43:38 -1294.866936 0.155713 BFGS: 708 09:43:39 -1294.879453 0.154702 BFGS: 709 09:43:39 -1294.891849 0.153659 BFGS: 710 09:43:40 -1294.904126 0.152585 BFGS: 711 09:43:40 -1294.916285 0.151480 BFGS: 712 09:43:41 -1294.928325 0.150347 BFGS: 713 09:43:41 -1294.940247 0.149185 BFGS: 714 09:43:42 -1294.952053 0.147995 BFGS: 715 09:43:42 -1294.963740 0.146780 BFGS: 716 09:43:43 -1294.975309 0.145538 BFGS: 717 09:43:43 -1294.986760 0.144271 BFGS: 718 09:43:43 -1294.998092 0.143631 BFGS: 719 09:43:44 -1295.009303 0.144779 BFGS: 720 09:43:44 -1295.020394 0.145768 BFGS: 721 09:43:44 -1295.031363 0.146605 BFGS: 722 09:43:44 -1295.042208 0.147294 BFGS: 723 09:43:45 -1295.052929 0.147839 BFGS: 724 09:43:45 -1295.063524 0.148245 BFGS: 725 09:43:45 -1295.073992 0.148516 BFGS: 726 09:43:45 -1295.084332 0.148657 BFGS: 727 09:43:45 -1295.094541 0.148670 BFGS: 728 09:43:45 -1295.104619 0.148562 BFGS: 729 09:43:45 -1295.114564 0.148334 BFGS: 730 09:43:46 -1295.124375 0.147990 BFGS: 731 09:43:46 -1295.134049 0.147535 BFGS: 732 09:43:46 -1295.143585 0.146971 BFGS: 733 09:43:46 -1295.152982 0.146302 BFGS: 734 09:43:46 -1295.162237 0.145530 BFGS: 735 09:43:46 -1295.171350 0.144658 BFGS: 736 09:43:46 -1295.180319 0.143691 BFGS: 737 09:43:47 -1295.189141 0.142629 BFGS: 738 09:43:47 -1295.197816 0.141476 BFGS: 739 09:43:47 -1295.206342 0.140235 BFGS: 740 09:43:47 -1295.214717 0.138907 BFGS: 741 09:43:47 -1295.222939 0.137495 BFGS: 742 09:43:47 -1295.231007 0.136001 BFGS: 743 09:43:47 -1295.238920 0.134428 BFGS: 744 09:43:47 -1295.246676 0.132776 BFGS: 745 09:43:47 -1295.254273 0.131049 BFGS: 746 09:43:48 -1295.261709 0.129248 BFGS: 747 09:43:48 -1295.268984 0.127374 BFGS: 748 09:43:48 -1295.276096 0.125430 BFGS: 749 09:43:48 -1295.283043 0.123416 BFGS: 750 09:43:48 -1295.289824 0.121335 BFGS: 751 09:43:48 -1295.296437 0.119187 BFGS: 752 09:43:48 -1295.302881 0.116974 BFGS: 753 09:43:48 -1295.309155 0.114697 BFGS: 754 09:43:48 -1295.315256 0.112357 BFGS: 755 09:43:49 -1295.321185 0.109955 BFGS: 756 09:43:49 -1295.326938 0.107492 BFGS: 757 09:43:49 -1295.332515 0.104968 BFGS: 758 09:43:49 -1295.337915 0.102385 BFGS: 759 09:43:49 -1295.343136 0.099743 BFGS: 760 09:43:49 -1295.348177 0.097042 BFGS: 761 09:43:49 -1295.353036 0.094283 BFGS: 762 09:43:50 -1295.357712 0.091466 BFGS: 763 09:43:50 -1295.362204 0.088591 BFGS: 764 09:43:50 -1295.366510 0.085658 BFGS: 765 09:43:50 -1295.370630 0.082668 BFGS: 766 09:43:50 -1295.374560 0.079619 BFGS: 767 09:43:50 -1295.378302 0.076511 BFGS: 768 09:43:50 -1295.381852 0.073344 BFGS: 769 09:43:50 -1295.385209 0.070117 BFGS: 770 09:43:51 -1295.388373 0.066828 BFGS: 771 09:43:51 -1295.391341 0.063475 BFGS: 772 09:43:51 -1295.394112 0.060057 BFGS: 773 09:43:51 -1295.396686 0.056572 BFGS: 774 09:43:51 -1295.399059 0.053016 BFGS: 775 09:43:52 -1295.401231 0.049386 BFGS: 776 09:43:53 -1295.403201 0.045676 BFGS: 777 09:43:53 -1295.404965 0.041875 BFGS: 778 09:43:53 -1295.406523 0.037950 BFGS: 779 09:43:54 -1295.407879 0.033912 BFGS: 780 09:43:54 -1295.409037 0.030399 BFGS: 781 09:43:54 -1295.410001 0.027772 BFGS: 782 09:43:54 -1295.410778 0.025079 BFGS: 783 09:43:54 -1295.411378 0.022596 BFGS: 784 09:43:55 -1295.411813 0.024407 BFGS: 785 09:43:55 -1295.412109 0.025849 BFGS: 786 09:43:55 -1295.412326 0.026502 BFGS: 787 09:43:55 -1295.412537 0.025634 BFGS: 788 09:43:56 -1295.413133 0.020691 BFGS: 789 09:43:56 -1295.413842 0.017219 BFGS: 790 09:43:56 -1295.414303 0.017430 BFGS: 791 09:43:56 -1295.414444 0.013330 BFGS: 792 09:43:57 -1295.414475 0.010416 BFGS: 793 09:43:57 -1295.414504 0.007508 BFGS: 794 09:43:58 -1295.414551 0.002977 BFGS: 795 09:43:58 -1295.414592 0.002253 BFGS: 796 09:43:58 -1295.414611 0.002160 BFGS: 797 09:43:58 -1295.414615 0.001322 BFGS: 798 09:43:59 -1295.414616 0.000674 BFGS: 799 09:43:59 -1295.414616 0.000257 BFGS: 800 09:44:00 -1295.414616 0.000142 BFGS: 801 09:44:00 -1295.414616 0.000065 BFGS: 802 09:44:00 -1295.414616 0.000041 BFGS: 803 09:44:00 -1295.414616 0.000030 BFGS: 804 09:44:01 -1295.414616 0.000016 BFGS: 805 09:44:01 -1295.414616 0.000007 BFGS: 806 09:44:02 -1295.414616 0.000004 BFGS: 807 09:44:02 -1295.414616 0.000002 BFGS: 808 09:44:02 -1295.414616 0.000001 BFGS: 809 09:44:02 -1295.414616 0.000000 BFGS: 810 09:44:03 -1295.414616 0.000000 BFGS: 811 09:44:03 -1295.414616 0.000000 BFGS: 812 09:44:04 -1295.414616 0.000000 BFGS: 813 09:44:04 -1295.414616 0.000000 BFGS: 814 09:44:05 -1295.414616 0.000000 BFGS: 815 09:44:05 -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