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 17:10:54 -1272.818324 2.142518 BFGS: 1 17:10:55 -1276.216071 1.546708 BFGS: 2 17:10:55 -1277.053631 1.423257 BFGS: 3 17:10:56 -1277.455440 1.454649 BFGS: 4 17:10:56 -1277.628268 1.473291 BFGS: 5 17:10:57 -1277.784205 1.482300 BFGS: 6 17:10:58 -1277.876883 1.478765 BFGS: 7 17:10:59 -1277.948187 1.470687 BFGS: 8 17:10:59 -1278.013241 1.460847 BFGS: 9 17:11:00 -1278.076387 1.450650 BFGS: 10 17:11:00 -1278.139095 1.440621 BFGS: 11 17:11:01 -1278.201844 1.430867 BFGS: 12 17:11:02 -1278.264814 1.421444 BFGS: 13 17:11:02 -1278.328061 1.412321 BFGS: 14 17:11:03 -1278.391594 1.403476 BFGS: 15 17:11:04 -1278.455401 1.394873 BFGS: 16 17:11:04 -1278.519463 1.386485 BFGS: 17 17:11:05 -1278.583760 1.378286 BFGS: 18 17:11:05 -1278.648268 1.370256 BFGS: 19 17:11:06 -1278.712967 1.362376 BFGS: 20 17:11:07 -1278.777838 1.354632 BFGS: 21 17:11:07 -1278.842861 1.347014 BFGS: 22 17:11:08 -1278.908020 1.339510 BFGS: 23 17:11:09 -1278.973300 1.332113 BFGS: 24 17:11:09 -1279.038686 1.324816 BFGS: 25 17:11:10 -1279.104164 1.317612 BFGS: 26 17:11:11 -1279.169722 1.310498 BFGS: 27 17:11:11 -1279.235349 1.303468 BFGS: 28 17:11:12 -1279.301033 1.296518 BFGS: 29 17:11:12 -1279.366764 1.289646 BFGS: 30 17:11:13 -1279.432531 1.282848 BFGS: 31 17:11:13 -1279.498327 1.276122 BFGS: 32 17:11:14 -1279.564142 1.269465 BFGS: 33 17:11:14 -1279.629966 1.262875 BFGS: 34 17:11:15 -1279.695793 1.256350 BFGS: 35 17:11:15 -1279.761613 1.249887 BFGS: 36 17:11:15 -1279.827420 1.243486 BFGS: 37 17:11:16 -1279.893206 1.237144 BFGS: 38 17:11:17 -1279.958962 1.230861 BFGS: 39 17:11:18 -1280.024684 1.224633 BFGS: 40 17:11:18 -1280.090363 1.218461 BFGS: 41 17:11:19 -1280.155993 1.212343 BFGS: 42 17:11:19 -1280.221567 1.206276 BFGS: 43 17:11:20 -1280.287079 1.200262 BFGS: 44 17:11:21 -1280.352523 1.194297 BFGS: 45 17:11:21 -1280.417893 1.188381 BFGS: 46 17:11:22 -1280.483182 1.182514 BFGS: 47 17:11:22 -1280.548386 1.176693 BFGS: 48 17:11:23 -1280.613498 1.170918 BFGS: 49 17:11:23 -1280.678512 1.165188 BFGS: 50 17:11:24 -1280.743425 1.159502 BFGS: 51 17:11:24 -1280.808229 1.153860 BFGS: 52 17:11:25 -1280.872920 1.148260 BFGS: 53 17:11:25 -1280.937494 1.142701 BFGS: 54 17:11:26 -1281.001945 1.137183 BFGS: 55 17:11:27 -1281.066268 1.131705 BFGS: 56 17:11:28 -1281.130458 1.126267 BFGS: 57 17:11:28 -1281.194512 1.120867 BFGS: 58 17:11:29 -1281.258425 1.115505 BFGS: 59 17:11:29 -1281.322192 1.110180 BFGS: 60 17:11:30 -1281.385809 1.104892 BFGS: 61 17:11:31 -1281.449273 1.099639 BFGS: 62 17:11:32 -1281.512579 1.094422 BFGS: 63 17:11:32 -1281.575723 1.089240 BFGS: 64 17:11:32 -1281.638701 1.084091 BFGS: 65 17:11:33 -1281.701511 1.078977 BFGS: 66 17:11:34 -1281.764148 1.073895 BFGS: 67 17:11:34 -1281.826609 1.068846 BFGS: 68 17:11:35 -1281.888891 1.063829 BFGS: 69 17:11:36 -1281.950991 1.058844 BFGS: 70 17:11:36 -1282.012905 1.053890 BFGS: 71 17:11:37 -1282.074631 1.048966 BFGS: 72 17:11:37 -1282.136165 1.044072 BFGS: 73 17:11:38 -1282.197505 1.039208 BFGS: 74 17:11:38 -1282.258649 1.034373 BFGS: 75 17:11:39 -1282.319593 1.029568 BFGS: 76 17:11:40 -1282.380335 1.024790 BFGS: 77 17:11:40 -1282.440873 1.020041 BFGS: 78 17:11:41 -1282.501204 1.015319 BFGS: 79 17:11:42 -1282.561327 1.010625 BFGS: 80 17:11:43 -1282.621239 1.005958 BFGS: 81 17:11:44 -1282.680938 1.001317 BFGS: 82 17:11:44 -1282.740423 0.996702 BFGS: 83 17:11:45 -1282.799691 0.992114 BFGS: 84 17:11:45 -1282.858741 0.987551 BFGS: 85 17:11:46 -1282.917571 0.983013 BFGS: 86 17:11:47 -1282.976179 0.978501 BFGS: 87 17:11:48 -1283.034565 0.974013 BFGS: 88 17:11:48 -1283.092726 0.969549 BFGS: 89 17:11:49 -1283.150661 0.965110 BFGS: 90 17:11:50 -1283.208369 0.960694 BFGS: 91 17:11:51 -1283.265849 0.956302 BFGS: 92 17:11:52 -1283.323100 0.951933 BFGS: 93 17:11:53 -1283.380120 0.947588 BFGS: 94 17:11:53 -1283.436909 0.943265 BFGS: 95 17:11:54 -1283.493466 0.938964 BFGS: 96 17:11:54 -1283.549789 0.934687 BFGS: 97 17:11:55 -1283.605879 0.930431 BFGS: 98 17:11:56 -1283.661734 0.926197 BFGS: 99 17:11:56 -1283.717353 0.921984 BFGS: 100 17:11:57 -1283.772737 0.917794 BFGS: 101 17:11:58 -1283.827884 0.913624 BFGS: 102 17:11:58 -1283.882794 0.909475 BFGS: 103 17:11:59 -1283.937467 0.905348 BFGS: 104 17:11:59 -1283.991902 0.901241 BFGS: 105 17:12:00 -1284.046099 0.897154 BFGS: 106 17:12:01 -1284.100057 0.893088 BFGS: 107 17:12:01 -1284.153777 0.889042 BFGS: 108 17:12:02 -1284.207258 0.885015 BFGS: 109 17:12:03 -1284.260499 0.881009 BFGS: 110 17:12:03 -1284.313502 0.877022 BFGS: 111 17:12:04 -1284.366265 0.873054 BFGS: 112 17:12:04 -1284.418789 0.869106 BFGS: 113 17:12:05 -1284.471074 0.865177 BFGS: 114 17:12:06 -1284.523119 0.861267 BFGS: 115 17:12:07 -1284.574925 0.857375 BFGS: 116 17:12:07 -1284.626492 0.853502 BFGS: 117 17:12:08 -1284.677820 0.849648 BFGS: 118 17:12:09 -1284.728909 0.845812 BFGS: 119 17:12:10 -1284.779760 0.841994 BFGS: 120 17:12:10 -1284.830372 0.838194 BFGS: 121 17:12:11 -1284.880747 0.834413 BFGS: 122 17:12:12 -1284.930883 0.830649 BFGS: 123 17:12:12 -1284.980782 0.826902 BFGS: 124 17:12:13 -1285.030444 0.823174 BFGS: 125 17:12:14 -1285.079869 0.819462 BFGS: 126 17:12:14 -1285.129057 0.815768 BFGS: 127 17:12:15 -1285.178010 0.812092 BFGS: 128 17:12:16 -1285.226727 0.808432 BFGS: 129 17:12:16 -1285.275209 0.804789 BFGS: 130 17:12:17 -1285.323456 0.801164 BFGS: 131 17:12:17 -1285.371469 0.797555 BFGS: 132 17:12:18 -1285.419249 0.793962 BFGS: 133 17:12:18 -1285.466795 0.790386 BFGS: 134 17:12:19 -1285.514109 0.786827 BFGS: 135 17:12:20 -1285.561191 0.783284 BFGS: 136 17:12:20 -1285.608041 0.779757 BFGS: 137 17:12:21 -1285.654661 0.776246 BFGS: 138 17:12:21 -1285.701050 0.772752 BFGS: 139 17:12:22 -1285.747210 0.769273 BFGS: 140 17:12:23 -1285.793140 0.765810 BFGS: 141 17:12:23 -1285.838843 0.762363 BFGS: 142 17:12:24 -1285.884317 0.758931 BFGS: 143 17:12:25 -1285.929565 0.755516 BFGS: 144 17:12:25 -1285.974587 0.752115 BFGS: 145 17:12:26 -1286.019382 0.748730 BFGS: 146 17:12:26 -1286.063953 0.745360 BFGS: 147 17:12:27 -1286.108299 0.742006 BFGS: 148 17:12:27 -1286.152422 0.738666 BFGS: 149 17:12:27 -1286.196323 0.735342 BFGS: 150 17:12:28 -1286.240001 0.732033 BFGS: 151 17:12:28 -1286.283457 0.728738 BFGS: 152 17:12:28 -1286.326693 0.725459 BFGS: 153 17:12:29 -1286.369710 0.722194 BFGS: 154 17:12:30 -1286.412507 0.718944 BFGS: 155 17:12:31 -1286.455086 0.715708 BFGS: 156 17:12:31 -1286.497447 0.712487 BFGS: 157 17:12:32 -1286.539591 0.709280 BFGS: 158 17:12:32 -1286.581520 0.706088 BFGS: 159 17:12:33 -1286.623233 0.702910 BFGS: 160 17:12:34 -1286.664731 0.699746 BFGS: 161 17:12:34 -1286.706016 0.696596 BFGS: 162 17:12:35 -1286.747089 0.693461 BFGS: 163 17:12:35 -1286.787949 0.690339 BFGS: 164 17:12:36 -1286.828597 0.687231 BFGS: 165 17:12:37 -1286.869035 0.684138 BFGS: 166 17:12:37 -1286.909264 0.681058 BFGS: 167 17:12:38 -1286.949284 0.677991 BFGS: 168 17:12:38 -1286.989095 0.674939 BFGS: 169 17:12:39 -1287.028700 0.671900 BFGS: 170 17:12:39 -1287.068098 0.668875 BFGS: 171 17:12:40 -1287.107290 0.665863 BFGS: 172 17:12:41 -1287.146277 0.662864 BFGS: 173 17:12:41 -1287.185061 0.659879 BFGS: 174 17:12:42 -1287.223641 0.656907 BFGS: 175 17:12:42 -1287.262019 0.653948 BFGS: 176 17:12:43 -1287.300195 0.651003 BFGS: 177 17:12:44 -1287.338171 0.648070 BFGS: 178 17:12:44 -1287.375947 0.645151 BFGS: 179 17:12:45 -1287.413523 0.642244 BFGS: 180 17:12:46 -1287.450902 0.639351 BFGS: 181 17:12:46 -1287.488083 0.636470 BFGS: 182 17:12:47 -1287.525067 0.633602 BFGS: 183 17:12:48 -1287.561856 0.630747 BFGS: 184 17:12:48 -1287.598450 0.627905 BFGS: 185 17:12:49 -1287.634849 0.625075 BFGS: 186 17:12:49 -1287.671055 0.622258 BFGS: 187 17:12:49 -1287.707069 0.619453 BFGS: 188 17:12:49 -1287.742891 0.616660 BFGS: 189 17:12:50 -1287.778522 0.613881 BFGS: 190 17:12:50 -1287.813964 0.611113 BFGS: 191 17:12:50 -1287.849216 0.608358 BFGS: 192 17:12:51 -1287.884279 0.605615 BFGS: 193 17:12:51 -1287.919155 0.602884 BFGS: 194 17:12:52 -1287.953844 0.600165 BFGS: 195 17:12:52 -1287.988347 0.597458 BFGS: 196 17:12:53 -1288.022665 0.594764 BFGS: 197 17:12:54 -1288.056799 0.592081 BFGS: 198 17:12:54 -1288.090749 0.589410 BFGS: 199 17:12:55 -1288.124517 0.586751 BFGS: 200 17:12:56 -1288.158102 0.584104 BFGS: 201 17:12:56 -1288.191507 0.581469 BFGS: 202 17:12:56 -1288.224731 0.578845 BFGS: 203 17:12:56 -1288.257776 0.576233 BFGS: 204 17:12:57 -1288.290642 0.573632 BFGS: 205 17:12:58 -1288.323330 0.571043 BFGS: 206 17:12:59 -1288.355841 0.568466 BFGS: 207 17:13:00 -1288.388175 0.565900 BFGS: 208 17:13:00 -1288.420334 0.563345 BFGS: 209 17:13:00 -1288.452319 0.560802 BFGS: 210 17:13:00 -1288.484129 0.558270 BFGS: 211 17:13:01 -1288.515767 0.555749 BFGS: 212 17:13:01 -1288.547231 0.553239 BFGS: 213 17:13:01 -1288.578525 0.550741 BFGS: 214 17:13:01 -1288.609647 0.548254 BFGS: 215 17:13:02 -1288.640600 0.545777 BFGS: 216 17:13:02 -1288.671383 0.543312 BFGS: 217 17:13:03 -1288.701998 0.540857 BFGS: 218 17:13:04 -1288.732446 0.538414 BFGS: 219 17:13:04 -1288.762726 0.535981 BFGS: 220 17:13:05 -1288.792840 0.533559 BFGS: 221 17:13:05 -1288.822789 0.531148 BFGS: 222 17:13:06 -1288.852573 0.528748 BFGS: 223 17:13:06 -1288.882194 0.526358 BFGS: 224 17:13:07 -1288.911651 0.523979 BFGS: 225 17:13:07 -1288.940946 0.521610 BFGS: 226 17:13:08 -1288.970080 0.519252 BFGS: 227 17:13:09 -1288.999053 0.516904 BFGS: 228 17:13:09 -1289.027866 0.514567 BFGS: 229 17:13:10 -1289.056519 0.512240 BFGS: 230 17:13:10 -1289.085014 0.509924 BFGS: 231 17:13:11 -1289.113351 0.507617 BFGS: 232 17:13:12 -1289.141531 0.505321 BFGS: 233 17:13:12 -1289.169555 0.503036 BFGS: 234 17:13:13 -1289.197424 0.500760 BFGS: 235 17:13:13 -1289.225137 0.498494 BFGS: 236 17:13:14 -1289.252697 0.496239 BFGS: 237 17:13:15 -1289.280103 0.493993 BFGS: 238 17:13:16 -1289.307356 0.491758 BFGS: 239 17:13:17 -1289.334458 0.489532 BFGS: 240 17:13:17 -1289.361409 0.487316 BFGS: 241 17:13:18 -1289.388209 0.485111 BFGS: 242 17:13:18 -1289.414859 0.482914 BFGS: 243 17:13:19 -1289.441361 0.480728 BFGS: 244 17:13:19 -1289.467714 0.478551 BFGS: 245 17:13:19 -1289.493920 0.476384 BFGS: 246 17:13:20 -1289.519979 0.474227 BFGS: 247 17:13:20 -1289.545892 0.472079 BFGS: 248 17:13:21 -1289.571659 0.469941 BFGS: 249 17:13:21 -1289.597282 0.467812 BFGS: 250 17:13:22 -1289.622761 0.465693 BFGS: 251 17:13:23 -1289.648096 0.463583 BFGS: 252 17:13:23 -1289.673289 0.461482 BFGS: 253 17:13:24 -1289.698340 0.459391 BFGS: 254 17:13:24 -1289.723250 0.457309 BFGS: 255 17:13:25 -1289.748020 0.455236 BFGS: 256 17:13:26 -1289.772650 0.453172 BFGS: 257 17:13:26 -1289.797141 0.451118 BFGS: 258 17:13:27 -1289.821493 0.449073 BFGS: 259 17:13:27 -1289.845707 0.447036 BFGS: 260 17:13:28 -1289.869785 0.445009 BFGS: 261 17:13:29 -1289.893726 0.442991 BFGS: 262 17:13:29 -1289.917532 0.440982 BFGS: 263 17:13:30 -1289.941203 0.438981 BFGS: 264 17:13:31 -1289.964739 0.436990 BFGS: 265 17:13:31 -1289.988142 0.435007 BFGS: 266 17:13:32 -1290.011412 0.433034 BFGS: 267 17:13:33 -1290.034549 0.431069 BFGS: 268 17:13:34 -1290.057555 0.429113 BFGS: 269 17:13:34 -1290.080431 0.427166 BFGS: 270 17:13:35 -1290.103175 0.425228 BFGS: 271 17:13:36 -1290.125791 0.423300 BFGS: 272 17:13:36 -1290.148278 0.421380 BFGS: 273 17:13:37 -1290.170636 0.419469 BFGS: 274 17:13:38 -1290.192868 0.417567 BFGS: 275 17:13:38 -1290.214972 0.415675 BFGS: 276 17:13:39 -1290.236951 0.413791 BFGS: 277 17:13:40 -1290.258804 0.411916 BFGS: 278 17:13:40 -1290.280533 0.410051 BFGS: 279 17:13:41 -1290.302138 0.408194 BFGS: 280 17:13:41 -1290.323620 0.406346 BFGS: 281 17:13:42 -1290.344979 0.404507 BFGS: 282 17:13:43 -1290.366216 0.402677 BFGS: 283 17:13:43 -1290.387332 0.400855 BFGS: 284 17:13:44 -1290.408328 0.399043 BFGS: 285 17:13:45 -1290.429204 0.397238 BFGS: 286 17:13:45 -1290.449961 0.395442 BFGS: 287 17:13:46 -1290.470600 0.393654 BFGS: 288 17:13:46 -1290.491120 0.391875 BFGS: 289 17:13:47 -1290.511523 0.390103 BFGS: 290 17:13:47 -1290.531810 0.388339 BFGS: 291 17:13:47 -1290.551980 0.386582 BFGS: 292 17:13:47 -1290.572035 0.384833 BFGS: 293 17:13:48 -1290.591975 0.383090 BFGS: 294 17:13:48 -1290.611801 0.381354 BFGS: 295 17:13:49 -1290.631512 0.379625 BFGS: 296 17:13:49 -1290.651110 0.377901 BFGS: 297 17:13:50 -1290.670595 0.376190 BFGS: 298 17:13:50 -1290.689969 0.374514 BFGS: 299 17:13:50 -1290.709234 0.372846 BFGS: 300 17:13:51 -1290.728389 0.371186 BFGS: 301 17:13:51 -1290.747435 0.369530 BFGS: 302 17:13:51 -1290.766372 0.367878 BFGS: 303 17:13:52 -1290.785200 0.366228 BFGS: 304 17:13:52 -1290.803920 0.364578 BFGS: 305 17:13:52 -1290.822531 0.362928 BFGS: 306 17:13:53 -1290.841033 0.361276 BFGS: 307 17:13:53 -1290.859427 0.359651 BFGS: 308 17:13:54 -1290.877717 0.358048 BFGS: 309 17:13:55 -1290.895903 0.356452 BFGS: 310 17:13:55 -1290.913985 0.354864 BFGS: 311 17:13:55 -1290.931965 0.353282 BFGS: 312 17:13:56 -1290.949842 0.351707 BFGS: 313 17:13:56 -1290.967618 0.350138 BFGS: 314 17:13:57 -1290.985292 0.348575 BFGS: 315 17:13:58 -1291.002865 0.347018 BFGS: 316 17:13:58 -1291.020338 0.345468 BFGS: 317 17:13:59 -1291.037711 0.343923 BFGS: 318 17:14:00 -1291.054985 0.342385 BFGS: 319 17:14:01 -1291.072159 0.340852 BFGS: 320 17:14:01 -1291.089235 0.339326 BFGS: 321 17:14:02 -1291.106214 0.337805 BFGS: 322 17:14:02 -1291.123094 0.336290 BFGS: 323 17:14:03 -1291.139878 0.334781 BFGS: 324 17:14:04 -1291.156566 0.333278 BFGS: 325 17:14:04 -1291.173157 0.331781 BFGS: 326 17:14:05 -1291.189653 0.330290 BFGS: 327 17:14:06 -1291.206054 0.328804 BFGS: 328 17:14:06 -1291.222360 0.327325 BFGS: 329 17:14:07 -1291.238572 0.325851 BFGS: 330 17:14:07 -1291.254691 0.324383 BFGS: 331 17:14:08 -1291.270717 0.322921 BFGS: 332 17:14:08 -1291.286650 0.321464 BFGS: 333 17:14:09 -1291.302492 0.320013 BFGS: 334 17:14:09 -1291.318241 0.318569 BFGS: 335 17:14:10 -1291.333900 0.317129 BFGS: 336 17:14:11 -1291.349468 0.315696 BFGS: 337 17:14:11 -1291.364946 0.314268 BFGS: 338 17:14:12 -1291.380335 0.312846 BFGS: 339 17:14:13 -1291.395634 0.311429 BFGS: 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705 17:16:18 -1294.841532 0.157621 BFGS: 706 17:16:18 -1294.854296 0.156677 BFGS: 707 17:16:19 -1294.866936 0.155699 BFGS: 708 17:16:19 -1294.879453 0.154688 BFGS: 709 17:16:19 -1294.891849 0.153645 BFGS: 710 17:16:19 -1294.904126 0.152571 BFGS: 711 17:16:19 -1294.916284 0.151466 BFGS: 712 17:16:19 -1294.928324 0.150333 BFGS: 713 17:16:19 -1294.940247 0.149171 BFGS: 714 17:16:19 -1294.952052 0.147981 BFGS: 715 17:16:20 -1294.963740 0.146766 BFGS: 716 17:16:20 -1294.975309 0.145524 BFGS: 717 17:16:20 -1294.986760 0.144258 BFGS: 718 17:16:20 -1294.998091 0.143642 BFGS: 719 17:16:20 -1295.009303 0.144790 BFGS: 720 17:16:20 -1295.020393 0.145780 BFGS: 721 17:16:20 -1295.031362 0.146617 BFGS: 722 17:16:21 -1295.042207 0.147305 BFGS: 723 17:16:21 -1295.052928 0.147851 BFGS: 724 17:16:21 -1295.063523 0.148256 BFGS: 725 17:16:21 -1295.073991 0.148528 BFGS: 726 17:16:22 -1295.084331 0.148668 BFGS: 727 17:16:22 -1295.094541 0.148682 BFGS: 728 17:16:22 -1295.104619 0.148573 BFGS: 729 17:16:22 -1295.114563 0.148345 BFGS: 730 17:16:22 -1295.124374 0.148002 BFGS: 731 17:16:22 -1295.134048 0.147546 BFGS: 732 17:16:23 -1295.143584 0.146982 BFGS: 733 17:16:23 -1295.152981 0.146313 BFGS: 734 17:16:23 -1295.162236 0.145541 BFGS: 735 17:16:23 -1295.171349 0.144670 BFGS: 736 17:16:23 -1295.180318 0.143702 BFGS: 737 17:16:23 -1295.189140 0.142640 BFGS: 738 17:16:24 -1295.197815 0.141487 BFGS: 739 17:16:24 -1295.206341 0.140245 BFGS: 740 17:16:24 -1295.214716 0.138917 BFGS: 741 17:16:25 -1295.222938 0.137505 BFGS: 742 17:16:25 -1295.231007 0.136011 BFGS: 743 17:16:26 -1295.238919 0.134438 BFGS: 744 17:16:26 -1295.246675 0.132786 BFGS: 745 17:16:26 -1295.254272 0.131059 BFGS: 746 17:16:27 -1295.261709 0.129258 BFGS: 747 17:16:27 -1295.268984 0.127384 BFGS: 748 17:16:27 -1295.276095 0.125440 BFGS: 749 17:16:27 -1295.283042 0.123426 BFGS: 750 17:16:27 -1295.289823 0.121344 BFGS: 751 17:16:27 -1295.296436 0.119196 BFGS: 752 17:16:27 -1295.302881 0.116983 BFGS: 753 17:16:28 -1295.309154 0.114706 BFGS: 754 17:16:28 -1295.315256 0.112366 BFGS: 755 17:16:28 -1295.321184 0.109963 BFGS: 756 17:16:28 -1295.326937 0.107500 BFGS: 757 17:16:28 -1295.332515 0.104976 BFGS: 758 17:16:28 -1295.337915 0.102393 BFGS: 759 17:16:28 -1295.343136 0.099750 BFGS: 760 17:16:28 -1295.348176 0.097050 BFGS: 761 17:16:28 -1295.353036 0.094290 BFGS: 762 17:16:29 -1295.357712 0.091473 BFGS: 763 17:16:29 -1295.362204 0.088598 BFGS: 764 17:16:29 -1295.366510 0.085665 BFGS: 765 17:16:30 -1295.370629 0.082674 BFGS: 766 17:16:30 -1295.374560 0.079625 BFGS: 767 17:16:30 -1295.378301 0.076518 BFGS: 768 17:16:30 -1295.381851 0.073350 BFGS: 769 17:16:30 -1295.385209 0.070122 BFGS: 770 17:16:31 -1295.388373 0.066833 BFGS: 771 17:16:31 -1295.391341 0.063480 BFGS: 772 17:16:31 -1295.394112 0.060062 BFGS: 773 17:16:31 -1295.396686 0.056577 BFGS: 774 17:16:31 -1295.399059 0.053021 BFGS: 775 17:16:31 -1295.401231 0.049390 BFGS: 776 17:16:31 -1295.403201 0.045680 BFGS: 777 17:16:31 -1295.404965 0.041879 BFGS: 778 17:16:31 -1295.406524 0.037954 BFGS: 779 17:16:32 -1295.407879 0.033915 BFGS: 780 17:16:32 -1295.409037 0.030399 BFGS: 781 17:16:32 -1295.410001 0.027772 BFGS: 782 17:16:32 -1295.410778 0.025079 BFGS: 783 17:16:32 -1295.411377 0.022603 BFGS: 784 17:16:32 -1295.411812 0.024414 BFGS: 785 17:16:32 -1295.412108 0.025856 BFGS: 786 17:16:33 -1295.412324 0.026506 BFGS: 787 17:16:33 -1295.412536 0.025638 BFGS: 788 17:16:33 -1295.413132 0.020694 BFGS: 789 17:16:34 -1295.413841 0.017233 BFGS: 790 17:16:34 -1295.414302 0.017446 BFGS: 791 17:16:34 -1295.414444 0.013343 BFGS: 792 17:16:35 -1295.414475 0.010425 BFGS: 793 17:16:35 -1295.414504 0.007514 BFGS: 794 17:16:35 -1295.414551 0.002979 BFGS: 795 17:16:36 -1295.414592 0.002260 BFGS: 796 17:16:36 -1295.414611 0.002166 BFGS: 797 17:16:37 -1295.414615 0.001324 BFGS: 798 17:16:37 -1295.414616 0.000673 BFGS: 799 17:16:38 -1295.414616 0.000258 BFGS: 800 17:16:38 -1295.414616 0.000145 BFGS: 801 17:16:38 -1295.414616 0.000066 BFGS: 802 17:16:39 -1295.414616 0.000040 BFGS: 803 17:16:39 -1295.414616 0.000030 BFGS: 804 17:16:39 -1295.414616 0.000016 BFGS: 805 17:16:40 -1295.414616 0.000007 BFGS: 806 17:16:40 -1295.414616 0.000004 BFGS: 807 17:16:41 -1295.414616 0.000002 BFGS: 808 17:16:41 -1295.414616 0.000001 BFGS: 809 17:16:42 -1295.414616 0.000000 BFGS: 810 17:16:42 -1295.414616 0.000000 BFGS: 811 17:16:42 -1295.414616 0.000000 BFGS: 812 17:16:43 -1295.414616 0.000000 BFGS: 813 17:16:43 -1295.414616 0.000000 BFGS: 814 17:16:43 -1295.414616 0.000000 BFGS: 815 17:16:43 -1295.414616 0.000000 Minimization converged after 815 steps. Maximum force component: 6.526055136665037e-09 eV/Angstrom Maximum stress component: 1.4695820561463926e-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 0.149467 ] [0.10890068 0.21780136 0.149467 ] [0.78219864 0.89109932 0.149467 ] [0.89109932 0.10890068 0.850533 ] [0.21780136 0.10890068 0.850533 ] [0.89109932 0.78219864 0.850533 ] [0.77556735 0.22443265 0.48280034] [0.77556735 0.55113469 0.48280034] [0.44886531 0.22443265 0.48280034] [0.55776599 0.44223401 0.18386633] [0.88446802 0.44223401 0.18386633] [0.55776599 0.11553198 0.18386633] [0.44223401 0.55776599 0.81613367] [0.44223401 0.88446802 0.81613367] [0.11553198 0.55776599 0.81613367] [0.22443265 0.77556735 0.51719966] [0.55113469 0.77556735 0.51719966] [0.22443265 0.44886531 0.51719966] [0.14527352 0.85472648 0.10913886] [0.14527352 0.29054705 0.10913886] [0.70945295 0.85472648 0.10913886] [0.85472648 0.14527352 0.89086114] [0.29054705 0.14527352 0.89086114] [0.85472648 0.70945295 0.89086114] [0.81194019 0.18805981 0.44247219] [0.81194019 0.62388038 0.44247219] [0.37611962 0.18805981 0.44247219] [0.52139314 0.47860686 0.22419447] [0.95721371 0.47860686 0.22419447] [0.52139314 0.04278629 0.22419447] [0.47860686 0.52139314 0.77580553] [0.47860686 0.95721371 0.77580553] [0.04278629 0.52139314 0.77580553] [0.18805981 0.81194019 0.55752781] [0.62388038 0.81194019 0.55752781] [0.18805981 0.37611962 0.55752781] [0.69635782 0.12438827 0.15738223] [0.87561173 0.57196955 0.15738223] [0.42803045 0.30364218 0.15738223] [0.12438827 0.69635782 0.84261777] [0.57196955 0.87561173 0.84261777] [0.30364218 0.42803045 0.84261777] [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 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0.57456276] [0.64893142 0.04076289 0.75877058] [0.39183147 0.35106858 0.75877058] [0.95923711 0.60816853 0.75877058] [0.48850764 0.82401348 0.06475268] [0.17598652 0.66449415 0.06475268] [0.33550585 0.51149236 0.06475268] [0.82401348 0.48850764 0.93524732] [0.66449415 0.17598652 0.93524732] [0.51149236 0.33550585 0.93524732] [0.1551743 0.15734682 0.39808601] [0.84265318 0.99782749 0.39808601] [0.00217251 0.8448257 0.39808601] [0.49068015 0.82184097 0.26858066] [0.33116082 0.50931985 0.26858066] [0.17815903 0.66883918 0.26858066] [0.82184097 0.49068015 0.73141934] [0.50931985 0.33116082 0.73141934] [0.66883918 0.17815903 0.73141934] [0.15734682 0.1551743 0.60191399] [0.99782749 0.84265318 0.60191399] [0.8448257 0.00217251 0.60191399] [0.51149236 0.17598652 0.93524732] [0.82401348 0.33550585 0.93524732] [0.66449415 0.48850764 0.93524732] [0.17598652 0.51149236 0.06475268] [0.33550585 0.82401348 0.06475268] [0.48850764 0.66449415 0.06475268] [0.17815903 0.50931985 0.26858066] [0.49068015 0.66883918 0.26858066] [0.33116082 0.82184097 0.26858066] [0.84265318 0.8448257 0.39808601] [0.00217251 0.15734682 0.39808601] [0.1551743 0.99782749 0.39808601] [0.8448257 0.84265318 0.60191399] [0.15734682 0.00217251 0.60191399] [0.99782749 0.1551743 0.60191399] [0.50931985 0.17815903 0.73141934] [0.66883918 0.49068015 0.73141934] [0.82184097 0.33116082 0.73141934]] cellpar = Cell([[9.293454168689465, 7.114025340398261e-18, 1.2105302935233875e-36], [-4.646727084344732, 8.04836739899154, 2.480234719522249e-36], [3.051525473483834e-37, 9.002558092656036e-36, 31.92410203323068]]) forces = [[-3.77485624e-10 2.17941426e-10 -3.05543271e-09] [-4.38171163e-26 -4.35882853e-10 -3.05543271e-09] [ 3.77485624e-10 2.17941426e-10 -3.05543271e-09] [ 3.77485624e-10 -2.17941426e-10 3.05543271e-09] [-3.77485624e-10 -2.17941426e-10 3.05543271e-09] [-6.79392119e-26 4.35882853e-10 3.05543271e-09] [-3.77485624e-10 2.17941426e-10 -3.05543271e-09] [ 1.62404237e-26 -4.35882853e-10 -3.05543271e-09] [ 3.77485624e-10 2.17941426e-10 -3.05543271e-09] [ 3.77485624e-10 -2.17941426e-10 3.05543271e-09] [-3.77485624e-10 -2.17941426e-10 3.05543271e-09] [-7.88167201e-27 4.35882853e-10 3.05543271e-09] [-3.77485624e-10 2.17941426e-10 -3.05543271e-09] [-4.77079641e-28 -4.35882853e-10 -3.05543271e-09] [ 3.77485624e-10 2.17941426e-10 -3.05543271e-09] [ 3.77485624e-10 -2.17941426e-10 3.05543271e-09] [-3.77485624e-10 -2.17941426e-10 3.05543271e-09] [ 4.38171163e-26 4.35882853e-10 3.05543271e-09] [-2.60835642e-09 1.50593528e-09 -3.43943536e-09] [ 3.18921831e-26 -3.01187056e-09 -3.43943536e-09] [ 2.60835642e-09 1.50593528e-09 -3.43943536e-09] [ 2.60835642e-09 -1.50593528e-09 3.43943536e-09] [-2.60835642e-09 -1.50593528e-09 3.43943536e-09] [-2.72122343e-25 3.01187056e-09 3.43943536e-09] [-2.60835642e-09 1.50593528e-09 -3.43943536e-09] [ 4.78917496e-25 -3.01187056e-09 -3.43943536e-09] [ 2.60835642e-09 1.50593528e-09 -3.43943536e-09] [ 2.60835642e-09 -1.50593528e-09 3.43943536e-09] [-2.60835642e-09 -1.50593528e-09 3.43943536e-09] [ 1.41467963e-25 3.01187056e-09 3.43943536e-09] [-2.60835642e-09 1.50593528e-09 -3.43943536e-09] [ 3.18921831e-26 -3.01187056e-09 -3.43943536e-09] [ 2.60835642e-09 1.50593528e-09 -3.43943536e-09] [ 2.60835642e-09 -1.50593528e-09 3.43943536e-09] [-2.60835642e-09 -1.50593528e-09 3.43943536e-09] [ 2.41772983e-25 3.01187056e-09 3.43943536e-09] [ 6.72549498e-10 2.49302702e-09 1.38286016e-09] [-2.49529948e-09 -6.64068558e-10 1.38286016e-09] [ 1.82274998e-09 -1.82895846e-09 1.38286016e-09] [ 1.82274998e-09 1.82895846e-09 -1.38286016e-09] [ 6.72549498e-10 -2.49302702e-09 -1.38286016e-09] [-2.49529948e-09 6.64068558e-10 -1.38286016e-09] [ 6.72549498e-10 2.49302702e-09 1.38286016e-09] [-2.49529948e-09 -6.64068558e-10 1.38286016e-09] [ 1.82274998e-09 -1.82895846e-09 1.38286016e-09] [ 1.82274998e-09 1.82895846e-09 -1.38286016e-09] [ 6.72549498e-10 -2.49302702e-09 -1.38286016e-09] [-2.49529948e-09 6.64068558e-10 -1.38286016e-09] [ 6.72549498e-10 2.49302702e-09 1.38286016e-09] [-2.49529948e-09 -6.64068558e-10 1.38286016e-09] [ 1.82274998e-09 -1.82895846e-09 1.38286016e-09] [ 1.82274998e-09 1.82895846e-09 -1.38286016e-09] [ 6.72549498e-10 -2.49302702e-09 -1.38286016e-09] [-2.49529948e-09 6.64068558e-10 -1.38286016e-09] [-6.72549498e-10 -2.49302702e-09 -1.38286016e-09] [ 2.49529948e-09 6.64068558e-10 -1.38286016e-09] [-1.82274998e-09 1.82895846e-09 -1.38286016e-09] [-1.82274998e-09 -1.82895846e-09 1.38286016e-09] [-6.72549498e-10 2.49302702e-09 1.38286016e-09] [ 2.49529948e-09 -6.64068558e-10 1.38286016e-09] [-6.72549498e-10 -2.49302702e-09 -1.38286016e-09] [ 2.49529948e-09 6.64068558e-10 -1.38286016e-09] [-1.82274998e-09 1.82895846e-09 -1.38286016e-09] [-1.82274998e-09 -1.82895846e-09 1.38286016e-09] [-6.72549498e-10 2.49302702e-09 1.38286016e-09] [ 2.49529948e-09 -6.64068558e-10 1.38286016e-09] [-6.72549498e-10 -2.49302702e-09 -1.38286016e-09] [ 2.49529948e-09 6.64068558e-10 -1.38286016e-09] [-1.82274998e-09 1.82895846e-09 -1.38286016e-09] [-1.82274998e-09 -1.82895846e-09 1.38286016e-09] [-6.72549498e-10 2.49302702e-09 1.38286016e-09] [ 2.49529948e-09 -6.64068558e-10 1.38286016e-09] [-1.60480684e-09 3.80948172e-09 8.36343360e-11] [-2.49670453e-09 -3.29454436e-09 8.36343360e-11] [ 4.10151137e-09 -5.14937368e-10 8.36343360e-11] [ 4.10151137e-09 5.14937368e-10 -8.36343360e-11] [-1.60480684e-09 -3.80948172e-09 -8.36343360e-11] [-2.49670453e-09 3.29454436e-09 -8.36343360e-11] [-1.60480684e-09 3.80948172e-09 8.36343360e-11] [-2.49670453e-09 -3.29454436e-09 8.36343360e-11] [ 4.10151137e-09 -5.14937368e-10 8.36343360e-11] [ 4.10151137e-09 5.14937368e-10 -8.36343360e-11] [-1.60480684e-09 -3.80948172e-09 -8.36343360e-11] [-2.49670453e-09 3.29454436e-09 -8.36343360e-11] [-1.60480684e-09 3.80948172e-09 8.36343360e-11] [-2.49670453e-09 -3.29454436e-09 8.36343360e-11] [ 4.10151137e-09 -5.14937368e-10 8.36343360e-11] [ 4.10151137e-09 5.14937368e-10 -8.36343360e-11] [-1.60480684e-09 -3.80948172e-09 -8.36343360e-11] [-2.49670453e-09 3.29454436e-09 -8.36343360e-11] [ 1.60480684e-09 -3.80948172e-09 -8.36343360e-11] [ 2.49670453e-09 3.29454436e-09 -8.36343360e-11] [-4.10151137e-09 5.14937368e-10 -8.36343360e-11] [-4.10151137e-09 -5.14937368e-10 8.36343360e-11] [ 1.60480684e-09 3.80948172e-09 8.36343360e-11] [ 2.49670453e-09 -3.29454436e-09 8.36343360e-11] [ 1.60480684e-09 -3.80948172e-09 -8.36343360e-11] [ 2.49670453e-09 3.29454436e-09 -8.36343360e-11] [-4.10151137e-09 5.14937368e-10 -8.36343360e-11] [-4.10151137e-09 -5.14937368e-10 8.36343360e-11] [ 1.60480684e-09 3.80948172e-09 8.36343360e-11] [ 2.49670453e-09 -3.29454436e-09 8.36343360e-11] [ 1.60480684e-09 -3.80948172e-09 -8.36343360e-11] [ 2.49670453e-09 3.29454436e-09 -8.36343360e-11] [-4.10151137e-09 5.14937368e-10 -8.36343360e-11] [-4.10151137e-09 -5.14937368e-10 8.36343360e-11] [ 1.60480684e-09 3.80948172e-09 8.36343360e-11] [ 2.49670453e-09 -3.29454436e-09 8.36343360e-11] [-6.15876237e-09 -2.38482093e-09 -5.51893801e-10] [ 5.14469669e-09 -4.14123421e-09 -5.51893801e-10] [ 1.01406568e-09 6.52605514e-09 -5.51893801e-10] [ 1.01406568e-09 -6.52605514e-09 5.51893801e-10] [-6.15876237e-09 2.38482093e-09 5.51893801e-10] [ 5.14469669e-09 4.14123421e-09 5.51893801e-10] [-6.15876237e-09 -2.38482093e-09 -5.51893801e-10] [ 5.14469669e-09 -4.14123421e-09 -5.51893801e-10] [ 1.01406568e-09 6.52605514e-09 -5.51893801e-10] [ 1.01406568e-09 -6.52605514e-09 5.51893801e-10] [-6.15876237e-09 2.38482093e-09 5.51893801e-10] [ 5.14469669e-09 4.14123421e-09 5.51893801e-10] [-6.15876237e-09 -2.38482093e-09 -5.51893801e-10] [ 5.14469669e-09 -4.14123421e-09 -5.51893801e-10] [ 1.01406568e-09 6.52605514e-09 -5.51893801e-10] [ 1.01406568e-09 -6.52605514e-09 5.51893801e-10] [-6.15876237e-09 2.38482093e-09 5.51893801e-10] [ 5.14469669e-09 4.14123421e-09 5.51893801e-10] [ 6.15876237e-09 2.38482093e-09 5.51893801e-10] [-5.14469669e-09 4.14123421e-09 5.51893801e-10] [-1.01406568e-09 -6.52605514e-09 5.51893801e-10] [-1.01406568e-09 6.52605514e-09 -5.51893801e-10] [ 6.15876237e-09 -2.38482093e-09 -5.51893801e-10] [-5.14469669e-09 -4.14123421e-09 -5.51893801e-10] [ 6.15876237e-09 2.38482093e-09 5.51893801e-10] [-5.14469669e-09 4.14123421e-09 5.51893801e-10] [-1.01406568e-09 -6.52605514e-09 5.51893801e-10] [-1.01406568e-09 6.52605514e-09 -5.51893801e-10] [ 6.15876237e-09 -2.38482093e-09 -5.51893801e-10] [-5.14469669e-09 -4.14123421e-09 -5.51893801e-10] [ 6.15876237e-09 2.38482093e-09 5.51893801e-10] [-5.14469669e-09 4.14123421e-09 5.51893801e-10] [-1.01406568e-09 -6.52605514e-09 5.51893801e-10] [-1.01406568e-09 6.52605514e-09 -5.51893801e-10] [ 6.15876237e-09 -2.38482093e-09 -5.51893801e-10] [-5.14469669e-09 -4.14123421e-09 -5.51893801e-10] [-5.56562439e-10 -4.42944358e-09 -1.53124544e-09] [ 4.11429189e-09 1.73272458e-09 -1.53124544e-09] [-3.55772945e-09 2.69671900e-09 -1.53124544e-09] [-3.55772945e-09 -2.69671900e-09 1.53124544e-09] [-5.56562439e-10 4.42944358e-09 1.53124544e-09] [ 4.11429189e-09 -1.73272458e-09 1.53124544e-09] [-5.56562439e-10 -4.42944358e-09 -1.53124544e-09] [ 4.11429189e-09 1.73272458e-09 -1.53124544e-09] [-3.55772945e-09 2.69671900e-09 -1.53124544e-09] [-3.55772945e-09 -2.69671900e-09 1.53124544e-09] [-5.56562439e-10 4.42944358e-09 1.53124544e-09] [ 4.11429189e-09 -1.73272458e-09 1.53124544e-09] [-5.56562439e-10 -4.42944358e-09 -1.53124544e-09] [ 4.11429189e-09 1.73272458e-09 -1.53124544e-09] [-3.55772945e-09 2.69671900e-09 -1.53124544e-09] [-3.55772945e-09 -2.69671900e-09 1.53124544e-09] [-5.56562439e-10 4.42944358e-09 1.53124544e-09] [ 4.11429189e-09 -1.73272458e-09 1.53124544e-09] [ 5.56562439e-10 4.42944358e-09 1.53124544e-09] [-4.11429189e-09 -1.73272458e-09 1.53124544e-09] [ 3.55772945e-09 -2.69671900e-09 1.53124544e-09] [ 3.55772945e-09 2.69671900e-09 -1.53124544e-09] [ 5.56562439e-10 -4.42944358e-09 -1.53124544e-09] [-4.11429189e-09 1.73272458e-09 -1.53124544e-09] [ 5.56562439e-10 4.42944358e-09 1.53124544e-09] [-4.11429189e-09 -1.73272458e-09 1.53124544e-09] [ 3.55772945e-09 -2.69671900e-09 1.53124544e-09] [ 3.55772945e-09 2.69671900e-09 -1.53124544e-09] [ 5.56562439e-10 -4.42944358e-09 -1.53124544e-09] [-4.11429189e-09 1.73272458e-09 -1.53124544e-09] [ 5.56562439e-10 4.42944358e-09 1.53124544e-09] [-4.11429189e-09 -1.73272458e-09 1.53124544e-09] [ 3.55772945e-09 -2.69671900e-09 1.53124544e-09] [ 3.55772945e-09 2.69671900e-09 -1.53124544e-09] [ 5.56562439e-10 -4.42944358e-09 -1.53124544e-09] [-4.11429189e-09 1.73272458e-09 -1.53124544e-09]] stress = [ 7.37699445e-11 7.37699445e-11 -1.46958206e-10 1.36455622e-33 2.36348070e-33 2.44696681e-26] energy per atom = -7.196747869352297 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0