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_Wagner_2007_SiC__MO_430846853065_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 17:10:33 1048.584356 282.685681 BFGS: 1 17:10:33 665.939343 78.041481 BFGS: 2 17:10:34 476.402725 83.552319 BFGS: 3 17:10:34 244.298028 72.838980 BFGS: 4 17:10:35 104.205756 65.532812 BFGS: 5 17:10:35 -15.534621 60.462163 BFGS: 6 17:10:36 -129.274184 56.449943 BFGS: 7 17:10:36 -222.097167 58.184302 BFGS: 8 17:10:37 -295.788461 45.537407 BFGS: 9 17:10:37 -361.606370 40.257507 BFGS: 10 17:10:37 -416.101906 36.661783 BFGS: 11 17:10:38 -465.194611 32.843196 BFGS: 12 17:10:38 -522.760531 38.069627 BFGS: 13 17:10:39 -563.743428 34.786015 BFGS: 14 17:10:39 -612.987551 29.543218 BFGS: 15 17:10:40 -658.879711 25.373980 BFGS: 16 17:10:40 -716.184444 39.779852 BFGS: 17 17:10:40 -751.092994 34.934511 BFGS: 18 17:10:41 -783.501546 24.834259 BFGS: 19 17:10:41 -817.500272 17.169099 BFGS: 20 17:10:42 -849.960116 16.370199 BFGS: 21 17:10:42 -876.777776 15.803093 BFGS: 22 17:10:42 -899.730935 15.008722 BFGS: 23 17:10:43 -919.981854 13.965787 BFGS: 24 17:10:43 -938.021747 12.706316 BFGS: 25 17:10:43 -954.024705 11.264747 BFGS: 26 17:10:44 -968.029813 9.661738 BFGS: 27 17:10:44 -980.011414 7.893342 BFGS: 28 17:10:45 -989.884573 5.904098 BFGS: 29 17:10:45 -997.455831 4.778382 BFGS: 30 17:10:46 -1002.292299 3.782616 BFGS: 31 17:10:46 -1004.098983 3.174312 BFGS: 32 17:10:46 -1005.826384 3.144282 BFGS: 33 17:10:47 -1008.667370 3.350144 BFGS: 34 17:10:47 -1010.610892 3.506188 BFGS: 35 17:10:48 -1012.043661 3.712504 BFGS: 36 17:10:48 -1013.156442 3.902231 BFGS: 37 17:10:48 -1014.055133 4.029975 BFGS: 38 17:10:49 -1014.805770 4.073160 BFGS: 39 17:10:49 -1015.459609 4.021083 BFGS: 40 17:10:50 -1016.061305 3.871657 BFGS: 41 17:10:50 -1016.646206 3.632432 BFGS: 42 17:10:50 -1017.283124 3.334841 BFGS: 43 17:10:51 -1018.124502 2.931543 BFGS: 44 17:10:51 -1019.268728 2.340650 BFGS: 45 17:10:52 -1020.397679 2.068159 BFGS: 46 17:10:52 -1021.429302 1.892191 BFGS: 47 17:10:52 -1022.303379 1.726470 BFGS: 48 17:10:53 -1023.005389 1.766859 BFGS: 49 17:10:53 -1023.557192 1.675925 BFGS: 50 17:10:54 -1023.988618 1.888309 BFGS: 51 17:10:54 -1024.327377 2.031600 BFGS: 52 17:10:54 -1024.613765 2.104381 BFGS: 53 17:10:55 -1025.503493 3.044473 BFGS: 54 17:10:55 -1029.317102 6.137572 BFGS: 55 17:10:56 -1033.638007 6.224638 BFGS: 56 17:10:56 -1037.309461 4.976658 BFGS: 57 17:10:56 -1041.127161 2.994357 BFGS: 58 17:10:57 -1042.936506 1.701426 BFGS: 59 17:10:57 -1043.480215 1.803373 BFGS: 60 17:10:57 -1044.409035 1.739291 BFGS: 61 17:10:58 -1045.277003 1.631846 BFGS: 62 17:10:58 -1046.098652 1.619128 BFGS: 63 17:10:58 -1046.885098 1.723496 BFGS: 64 17:10:59 -1047.643615 1.815120 BFGS: 65 17:10:59 -1048.378367 1.885186 BFGS: 66 17:10:59 -1049.091022 1.928403 BFGS: 67 17:11:00 -1049.781417 1.942391 BFGS: 68 17:11:00 -1050.448311 1.927319 BFGS: 69 17:11:00 -1051.090149 1.885453 BFGS: 70 17:11:01 -1051.705769 1.820628 BFGS: 71 17:11:01 -1052.294887 1.737764 BFGS: 72 17:11:01 -1052.858427 1.642358 BFGS: 73 17:11:02 -1053.398629 1.630327 BFGS: 74 17:11:02 -1053.918823 1.621548 BFGS: 75 17:11:02 -1054.422678 1.611203 BFGS: 76 17:11:03 -1054.914308 1.600390 BFGS: 77 17:11:03 -1055.399470 1.589966 BFGS: 78 17:11:03 -1055.885524 1.581246 BFGS: 79 17:11:04 -1056.382843 1.576254 BFGS: 80 17:11:04 -1056.906796 1.578010 BFGS: 81 17:11:04 -1057.482114 1.590802 BFGS: 82 17:11:05 -1058.157295 1.620366 BFGS: 83 17:11:05 -1059.042847 1.681512 BFGS: 84 17:11:06 -1059.834258 1.751086 BFGS: 85 17:11:06 -1060.589501 1.770566 BFGS: 86 17:11:07 -1060.916980 1.707775 BFGS: 87 17:11:07 -1061.026936 1.647856 BFGS: 88 17:11:08 -1061.080740 1.624664 BFGS: 89 17:11:08 -1061.140891 1.614608 BFGS: 90 17:11:09 -1061.179801 1.626772 BFGS: 91 17:11:09 -1061.235184 1.654020 BFGS: 92 17:11:10 -1061.277926 1.669879 BFGS: 93 17:11:10 -1061.378355 1.691393 BFGS: 94 17:11:11 -1061.488626 1.691547 BFGS: 95 17:11:11 -1061.632883 1.660462 BFGS: 96 17:11:12 -1061.755829 1.612274 BFGS: 97 17:11:12 -1061.873539 1.562425 BFGS: 98 17:11:13 -1061.956390 1.540029 BFGS: 99 17:11:13 -1062.039801 1.534738 BFGS: 100 17:11:14 -1062.118300 1.546567 BFGS: 101 17:11:15 -1062.172017 1.564443 BFGS: 102 17:11:15 -1062.213717 1.576585 BFGS: 103 17:11:15 -1062.250539 1.578216 BFGS: 104 17:11:16 -1062.280045 1.568796 BFGS: 105 17:11:16 -1062.302428 1.555079 BFGS: 106 17:11:17 -1062.325468 1.541555 BFGS: 107 17:11:17 -1062.351902 1.532763 BFGS: 108 17:11:18 -1062.379163 1.528354 BFGS: 109 17:11:18 -1062.407730 1.526059 BFGS: 110 17:11:19 -1062.437305 1.524893 BFGS: 111 17:11:19 -1062.467570 1.524402 BFGS: 112 17:11:20 -1062.498257 1.524349 BFGS: 113 17:11:20 -1062.529148 1.524599 BFGS: 114 17:11:21 -1062.560064 1.525066 BFGS: 115 17:11:21 -1062.590852 1.525692 BFGS: 116 17:11:22 -1062.621383 1.526435 BFGS: 117 17:11:22 -1062.651549 1.527265 BFGS: 118 17:11:23 -1062.681258 1.528160 BFGS: 119 17:11:23 -1062.710436 1.529103 BFGS: 120 17:11:24 -1062.739022 1.530083 BFGS: 121 17:11:24 -1062.766970 1.531090 BFGS: 122 17:11:25 -1062.794247 1.532119 BFGS: 123 17:11:25 -1062.820829 1.533166 BFGS: 124 17:11:26 -1062.846708 1.534227 BFGS: 125 17:11:26 -1062.871883 1.535301 BFGS: 126 17:11:27 -1062.896362 1.536389 BFGS: 127 17:11:28 -1062.920164 1.537490 BFGS: 128 17:11:28 -1062.943315 1.538604 BFGS: 129 17:11:29 -1062.965845 1.539733 BFGS: 130 17:11:29 -1062.987792 1.540876 BFGS: 131 17:11:30 -1063.009195 1.542032 BFGS: 132 17:11:31 -1063.030096 1.543201 BFGS: 133 17:11:31 -1063.050537 1.544378 BFGS: 134 17:11:32 -1063.070557 1.545558 BFGS: 135 17:11:32 -1063.090189 1.546733 BFGS: 136 17:11:33 -1063.109463 1.547889 BFGS: 137 17:11:33 -1063.128394 1.549008 BFGS: 138 17:11:34 -1063.146992 1.550075 BFGS: 139 17:11:35 -1063.165262 1.551084 BFGS: 140 17:11:35 -1063.183210 1.552036 BFGS: 141 17:11:36 -1063.200846 1.552936 BFGS: 142 17:11:36 -1063.218177 1.553785 BFGS: 143 17:11:37 -1063.235212 1.554588 BFGS: 144 17:11:37 -1063.251957 1.555346 BFGS: 145 17:11:37 -1063.268420 1.556061 BFGS: 146 17:11:38 -1063.284606 1.556736 BFGS: 147 17:11:38 -1063.300522 1.557372 BFGS: 148 17:11:39 -1063.316174 1.557969 BFGS: 149 17:11:40 -1063.331568 1.558531 BFGS: 150 17:11:40 -1063.346710 1.559057 BFGS: 151 17:11:41 -1063.361606 1.559548 BFGS: 152 17:11:41 -1063.376262 1.560005 BFGS: 153 17:11:42 -1063.390682 1.560429 BFGS: 154 17:11:42 -1063.404873 1.560821 BFGS: 155 17:11:43 -1063.418840 1.561180 BFGS: 156 17:11:43 -1063.432588 1.561508 BFGS: 157 17:11:44 -1063.446123 1.561805 BFGS: 158 17:11:44 -1063.459450 1.562071 BFGS: 159 17:11:45 -1063.472574 1.562307 BFGS: 160 17:11:45 -1063.485499 1.562514 BFGS: 161 17:11:46 -1063.498231 1.562690 BFGS: 162 17:11:46 -1063.510775 1.562838 BFGS: 163 17:11:47 -1063.523135 1.562956 BFGS: 164 17:11:47 -1063.535315 1.563046 BFGS: 165 17:11:48 -1063.547321 1.563107 BFGS: 166 17:11:48 -1063.559156 1.563140 BFGS: 167 17:11:49 -1063.570824 1.563145 BFGS: 168 17:11:49 -1063.582329 1.563122 BFGS: 169 17:11:50 -1063.593675 1.563071 BFGS: 170 17:11:50 -1063.604866 1.562993 BFGS: 171 17:11:51 -1063.615905 1.562887 BFGS: 172 17:11:51 -1063.626795 1.562754 BFGS: 173 17:11:52 -1063.637540 1.562594 BFGS: 174 17:11:52 -1063.648143 1.562407 BFGS: 175 17:11:53 -1063.658606 1.562193 BFGS: 176 17:11:53 -1063.668932 1.561952 BFGS: 177 17:11:54 -1063.679124 1.561683 BFGS: 178 17:11:55 -1063.689185 1.561388 BFGS: 179 17:11:55 -1063.699116 1.561067 BFGS: 180 17:11:56 -1063.708920 1.560718 BFGS: 181 17:11:56 -1063.718599 1.560342 BFGS: 182 17:11:57 -1063.728155 1.559939 BFGS: 183 17:11:58 -1063.737590 1.559509 BFGS: 184 17:11:58 -1063.746906 1.559052 BFGS: 185 17:11:59 -1063.756103 1.558567 BFGS: 186 17:11:59 -1063.765184 1.558055 BFGS: 187 17:12:00 -1063.774151 1.557515 BFGS: 188 17:12:00 -1063.783003 1.556947 BFGS: 189 17:12:01 -1063.791744 1.556352 BFGS: 190 17:12:01 -1063.800373 1.555727 BFGS: 191 17:12:01 -1063.808893 1.555075 BFGS: 192 17:12:02 -1063.817304 1.554393 BFGS: 193 17:12:02 -1063.825607 1.553682 BFGS: 194 17:12:03 -1063.833803 1.552941 BFGS: 195 17:12:03 -1063.841893 1.552170 BFGS: 196 17:12:04 -1063.849879 1.551369 BFGS: 197 17:12:04 -1063.857760 1.550536 BFGS: 198 17:12:04 -1063.865538 1.549673 BFGS: 199 17:12:05 -1063.873214 1.548777 BFGS: 200 17:12:05 -1063.880789 1.547848 BFGS: 201 17:12:06 -1063.888263 1.546886 BFGS: 202 17:12:06 -1063.895638 1.545890 BFGS: 203 17:12:07 -1063.902915 1.544860 BFGS: 204 17:12:07 -1063.910094 1.543793 BFGS: 205 17:12:07 -1063.917177 1.542691 BFGS: 206 17:12:08 -1063.924166 1.541551 BFGS: 207 17:12:08 -1063.931061 1.540372 BFGS: 208 17:12:09 -1063.937865 1.539154 BFGS: 209 17:12:09 -1063.944578 1.537895 BFGS: 210 17:12:10 -1063.951203 1.536594 BFGS: 211 17:12:10 -1063.957742 1.535249 BFGS: 212 17:12:11 -1063.964197 1.533860 BFGS: 213 17:12:11 -1063.970571 1.532423 BFGS: 214 17:12:12 -1063.976867 1.530938 BFGS: 215 17:12:12 -1063.983088 1.529403 BFGS: 216 17:12:12 -1063.989238 1.527815 BFGS: 217 17:12:13 -1063.995321 1.526172 BFGS: 218 17:12:13 -1064.001342 1.524470 BFGS: 219 17:12:13 -1064.007306 1.522708 BFGS: 220 17:12:14 -1064.013219 1.520882 BFGS: 221 17:12:14 -1064.019089 1.518988 BFGS: 222 17:12:14 -1064.024923 1.517022 BFGS: 223 17:12:15 -1064.030731 1.514979 BFGS: 224 17:12:15 -1064.036523 1.512855 BFGS: 225 17:12:15 -1064.042312 1.510642 BFGS: 226 17:12:16 -1064.048113 1.508335 BFGS: 227 17:12:16 -1064.053942 1.505924 BFGS: 228 17:12:17 -1064.059821 1.503401 BFGS: 229 17:12:17 -1064.065774 1.500755 BFGS: 230 17:12:17 -1064.071830 1.497973 BFGS: 231 17:12:18 -1064.078026 1.495038 BFGS: 232 17:12:18 -1064.084405 1.491933 BFGS: 233 17:12:18 -1064.091021 1.488634 BFGS: 234 17:12:19 -1064.097939 1.485113 BFGS: 235 17:12:19 -1064.105234 1.481337 BFGS: 236 17:12:19 -1064.112986 1.477264 BFGS: 237 17:12:20 -1064.121255 1.472851 BFGS: 238 17:12:20 -1064.130023 1.468049 BFGS: 239 17:12:20 -1064.139071 1.462701 BFGS: 240 17:12:21 -1064.154007 1.455954 BFGS: 241 17:12:21 -1064.190503 1.443613 BFGS: 242 17:12:21 -1064.338976 1.468832 BFGS: 243 17:12:22 -1065.172012 1.949332 BFGS: 244 17:12:22 -1066.936475 2.549088 BFGS: 245 17:12:22 -1068.435072 3.112683 BFGS: 246 17:12:23 -1069.482237 3.565157 BFGS: 247 17:12:23 -1070.017797 3.687000 BFGS: 248 17:12:23 -1070.359764 3.603555 BFGS: 249 17:12:24 -1070.631657 3.502937 BFGS: 250 17:12:24 -1070.880021 3.404606 BFGS: 251 17:12:24 -1071.108032 3.312167 BFGS: 252 17:12:25 -1071.323047 3.225022 BFGS: 253 17:12:25 -1071.525865 3.142325 BFGS: 254 17:12:25 -1071.718534 3.063132 BFGS: 255 17:12:26 -1071.901413 2.986877 BFGS: 256 17:12:26 -1072.075320 2.913037 BFGS: 257 17:12:27 -1072.240537 2.841305 BFGS: 258 17:12:27 -1072.397529 2.771386 BFGS: 259 17:12:27 -1072.546579 2.703081 BFGS: 260 17:12:28 -1072.688045 2.636193 BFGS: 261 17:12:28 -1072.822214 2.570569 BFGS: 262 17:12:28 -1072.949404 2.506056 BFGS: 263 17:12:29 -1073.069903 2.442525 BFGS: 264 17:12:29 -1073.184005 2.379851 BFGS: 265 17:12:29 -1073.291989 2.317926 BFGS: 266 17:12:30 -1073.394129 2.256647 BFGS: 267 17:12:30 -1073.490690 2.195928 BFGS: 268 17:12:30 -1073.581926 2.135689 BFGS: 269 17:12:31 -1073.668083 2.075869 BFGS: 270 17:12:31 -1073.749400 2.016414 BFGS: 271 17:12:31 -1073.826104 1.957286 BFGS: 272 17:12:32 -1073.898420 1.898459 BFGS: 273 17:12:32 -1073.966565 1.839921 BFGS: 274 17:12:32 -1074.030754 1.781672 BFGS: 275 17:12:33 -1074.091202 1.723726 BFGS: 276 17:12:33 -1074.148124 1.666105 BFGS: 277 17:12:33 -1074.201744 1.608827 BFGS: 278 17:12:34 -1074.252288 1.551930 BFGS: 279 17:12:34 -1074.299990 1.495480 BFGS: 280 17:12:34 -1074.345094 1.439562 BFGS: 281 17:12:35 -1074.387848 1.390678 BFGS: 282 17:12:35 -1074.428506 1.387739 BFGS: 283 17:12:35 -1074.467326 1.384186 BFGS: 284 17:12:36 -1074.504567 1.380035 BFGS: 285 17:12:36 -1074.540482 1.375302 BFGS: 286 17:12:36 -1074.575319 1.370001 BFGS: 287 17:12:37 -1074.609316 1.364145 BFGS: 288 17:12:37 -1074.642697 1.357746 BFGS: 289 17:12:38 -1074.675666 1.350815 BFGS: 290 17:12:38 -1074.708411 1.343364 BFGS: 291 17:12:38 -1074.741097 1.335400 BFGS: 292 17:12:39 -1074.773869 1.326932 BFGS: 293 17:12:39 -1074.806850 1.317970 BFGS: 294 17:12:39 -1074.840142 1.308519 BFGS: 295 17:12:40 -1074.873829 1.298589 BFGS: 296 17:12:40 -1074.907977 1.288187 BFGS: 297 17:12:40 -1074.942636 1.277309 BFGS: 298 17:12:41 -1074.977845 1.265938 BFGS: 299 17:12:41 -1075.013629 1.254063 BFGS: 300 17:12:41 -1075.050009 1.241679 BFGS: 301 17:12:42 -1075.086992 1.228782 BFGS: 302 17:12:42 -1075.124584 1.215368 BFGS: 303 17:12:42 -1075.162781 1.201436 BFGS: 304 17:12:43 -1075.201576 1.186985 BFGS: 305 17:12:43 -1075.240958 1.172013 BFGS: 306 17:12:43 -1075.280912 1.165719 BFGS: 307 17:12:44 -1075.321420 1.162366 BFGS: 308 17:12:44 -1075.362460 1.158970 BFGS: 309 17:12:44 -1075.404008 1.155534 BFGS: 310 17:12:45 -1075.446035 1.152064 BFGS: 311 17:12:45 -1075.488507 1.148569 BFGS: 312 17:12:45 -1075.531383 1.145059 BFGS: 313 17:12:46 -1075.574616 1.141548 BFGS: 314 17:12:46 -1075.618154 1.138049 BFGS: 315 17:12:46 -1075.661940 1.134574 BFGS: 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-1087.319496 0.237209 BFGS: 706 17:15:14 -1087.335313 0.233511 BFGS: 707 17:15:15 -1087.350483 0.229969 BFGS: 708 17:15:15 -1087.365018 0.226600 BFGS: 709 17:15:15 -1087.378978 0.223405 BFGS: 710 17:15:16 -1087.392542 0.220344 BFGS: 711 17:15:16 -1087.408115 0.216071 BFGS: 712 17:15:17 -1087.438653 0.206244 BFGS: 713 17:15:17 -1087.495788 0.185265 BFGS: 714 17:15:17 -1087.541559 0.160356 BFGS: 715 17:15:18 -1087.563807 0.151391 BFGS: 716 17:15:18 -1087.583032 0.136873 BFGS: 717 17:15:19 -1087.599635 0.127565 BFGS: 718 17:15:19 -1087.614151 0.127642 BFGS: 719 17:15:20 -1087.626890 0.127628 BFGS: 720 17:15:20 -1087.638059 0.127543 BFGS: 721 17:15:20 -1087.647830 0.127421 BFGS: 722 17:15:21 -1087.656353 0.127288 BFGS: 723 17:15:21 -1087.663773 0.127183 BFGS: 724 17:15:22 -1087.670232 0.127149 BFGS: 725 17:15:22 -1087.675878 0.127247 BFGS: 726 17:15:22 -1087.680862 0.127553 BFGS: 727 17:15:23 -1087.685342 0.128163 BFGS: 728 17:15:23 -1087.689480 0.129192 BFGS: 729 17:15:24 -1087.693434 0.130760 BFGS: 730 17:15:24 -1087.697346 0.132952 BFGS: 731 17:15:25 -1087.701318 0.135758 BFGS: 732 17:15:25 -1087.705401 0.138972 BFGS: 733 17:15:25 -1087.709578 0.142131 BFGS: 734 17:15:26 -1087.713789 0.144553 BFGS: 735 17:15:26 -1087.717980 0.151782 BFGS: 736 17:15:27 -1087.722148 0.160009 BFGS: 737 17:15:27 -1087.726329 0.167111 BFGS: 738 17:15:27 -1087.730562 0.173208 BFGS: 739 17:15:28 -1087.734878 0.178371 BFGS: 740 17:15:28 -1087.739297 0.182620 BFGS: 741 17:15:29 -1087.743833 0.185954 BFGS: 742 17:15:29 -1087.748495 0.188363 BFGS: 743 17:15:30 -1087.753288 0.189835 BFGS: 744 17:15:30 -1087.758216 0.190350 BFGS: 745 17:15:30 -1087.763280 0.189886 BFGS: 746 17:15:31 -1087.768475 0.188409 BFGS: 747 17:15:31 -1087.773796 0.185877 BFGS: 748 17:15:32 -1087.779234 0.182234 BFGS: 749 17:15:32 -1087.784775 0.177410 BFGS: 750 17:15:32 -1087.790399 0.171310 BFGS: 751 17:15:33 -1087.796080 0.163814 BFGS: 752 17:15:33 -1087.801786 0.154751 BFGS: 753 17:15:34 -1087.807465 0.143910 BFGS: 754 17:15:34 -1087.813069 0.130905 BFGS: 755 17:15:34 -1087.818469 0.115399 BFGS: 756 17:15:35 -1087.823613 0.095889 BFGS: 757 17:15:35 -1087.827768 0.073571 BFGS: 758 17:15:36 -1087.831111 0.040964 BFGS: 759 17:15:36 -1087.832307 0.017038 BFGS: 760 17:15:37 -1087.832846 0.012199 BFGS: 761 17:15:37 -1087.833471 0.006949 BFGS: 762 17:15:37 -1087.833723 0.001346 BFGS: 763 17:15:38 -1087.833734 0.001264 BFGS: 764 17:15:38 -1087.833735 0.000878 BFGS: 765 17:15:39 -1087.833736 0.000116 BFGS: 766 17:15:39 -1087.833736 0.000073 BFGS: 767 17:15:39 -1087.833736 0.000014 BFGS: 768 17:15:40 -1087.833736 0.000002 BFGS: 769 17:15:40 -1087.833736 0.000001 BFGS: 770 17:15:41 -1087.833736 0.000000 BFGS: 771 17:15:41 -1087.833736 0.000000 BFGS: 772 17:15:42 -1087.833736 0.000000 Minimization converged after 772 steps. Maximum force component: 3.768584766780967e-09 eV/Angstrom Maximum stress component: 6.957907981387778e-11 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 = [[6.89844737e-02 9.31015526e-01 1.31880182e-01] [6.89844737e-02 1.37968947e-01 1.31880182e-01] [8.62031053e-01 9.31015526e-01 1.31880182e-01] [9.31015526e-01 6.89844737e-02 8.68119818e-01] [1.37968947e-01 6.89844737e-02 8.68119818e-01] [9.31015526e-01 8.62031053e-01 8.68119818e-01] [7.35651140e-01 2.64348860e-01 4.65213515e-01] [7.35651140e-01 4.71302281e-01 4.65213515e-01] [5.28697719e-01 2.64348860e-01 4.65213515e-01] [5.97682193e-01 4.02317807e-01 2.01453152e-01] [8.04635614e-01 4.02317807e-01 2.01453152e-01] [5.97682193e-01 1.95364386e-01 2.01453152e-01] [4.02317807e-01 5.97682193e-01 7.98546848e-01] [4.02317807e-01 8.04635614e-01 7.98546848e-01] [1.95364386e-01 5.97682193e-01 7.98546848e-01] [2.64348860e-01 7.35651140e-01 5.34786485e-01] [4.71302281e-01 7.35651140e-01 5.34786485e-01] [2.64348860e-01 5.28697719e-01 5.34786485e-01] [8.52353212e-02 9.14764679e-01 6.50224280e-02] [8.52353212e-02 1.70470642e-01 6.50224280e-02] [8.29529358e-01 9.14764679e-01 6.50224280e-02] [9.14764679e-01 8.52353212e-02 9.34977572e-01] [1.70470642e-01 8.52353212e-02 9.34977572e-01] [9.14764679e-01 8.29529358e-01 9.34977572e-01] [7.51901988e-01 2.48098012e-01 3.98355761e-01] [7.51901988e-01 5.03803976e-01 3.98355761e-01] [4.96196024e-01 2.48098012e-01 3.98355761e-01] [5.81431345e-01 4.18568655e-01 2.68310905e-01] [8.37137309e-01 4.18568655e-01 2.68310905e-01] [5.81431345e-01 1.62862691e-01 2.68310905e-01] [4.18568655e-01 5.81431345e-01 7.31689095e-01] [4.18568655e-01 8.37137309e-01 7.31689095e-01] [1.62862691e-01 5.81431345e-01 7.31689095e-01] [2.48098012e-01 7.51901988e-01 6.01644239e-01] [5.03803976e-01 7.51901988e-01 6.01644239e-01] [2.48098012e-01 4.96196024e-01 6.01644239e-01] [6.86756146e-01 1.22691124e-01 1.56006229e-01] [8.77308876e-01 5.64065022e-01 1.56006229e-01] [4.35934978e-01 3.13243854e-01 1.56006229e-01] [1.22691124e-01 6.86756146e-01 8.43993771e-01] [5.64065022e-01 8.77308876e-01 8.43993771e-01] [3.13243854e-01 4.35934978e-01 8.43993771e-01] [3.53422813e-01 4.56024457e-01 4.89339562e-01] [5.43975543e-01 8.97398355e-01 4.89339562e-01] [1.02601645e-01 6.46577187e-01 4.89339562e-01] [7.89357791e-01 2.00894793e-02 1.77327105e-01] [2.30731689e-01 2.10642209e-01 1.77327105e-01] [9.79910521e-01 7.69268311e-01 1.77327105e-01] [2.00894793e-02 7.89357791e-01 8.22672895e-01] [2.10642209e-01 2.30731689e-01 8.22672895e-01] [7.69268311e-01 9.79910521e-01 8.22672895e-01] [4.56024457e-01 3.53422813e-01 5.10660438e-01] [8.97398355e-01 5.43975543e-01 5.10660438e-01] [6.46577187e-01 1.02601645e-01 5.10660438e-01] [3.13243854e-01 8.77308876e-01 8.43993771e-01] [1.22691124e-01 4.35934978e-01 8.43993771e-01] [5.64065022e-01 6.86756146e-01 8.43993771e-01] [8.77308876e-01 3.13243854e-01 1.56006229e-01] [4.35934978e-01 1.22691124e-01 1.56006229e-01] [6.86756146e-01 5.64065022e-01 1.56006229e-01] [9.79910521e-01 2.10642209e-01 1.77327105e-01] [7.89357791e-01 7.69268311e-01 1.77327105e-01] [2.30731689e-01 2.00894793e-02 1.77327105e-01] [5.43975543e-01 6.46577187e-01 4.89339562e-01] [1.02601645e-01 4.56024457e-01 4.89339562e-01] [3.53422813e-01 8.97398355e-01 4.89339562e-01] [6.46577187e-01 5.43975543e-01 5.10660438e-01] [4.56024457e-01 1.02601645e-01 5.10660438e-01] [8.97398355e-01 3.53422813e-01 5.10660438e-01] [2.10642209e-01 9.79910521e-01 8.22672895e-01] [7.69268311e-01 7.89357791e-01 8.22672895e-01] [2.00894793e-02 2.30731689e-01 8.22672895e-01] [6.66638496e-01 1.40716678e-01 9.22550688e-02] [8.59283322e-01 5.25921818e-01 9.22550688e-02] [4.74078182e-01 3.33361504e-01 9.22550688e-02] [1.40716678e-01 6.66638496e-01 9.07744931e-01] [5.25921818e-01 8.59283322e-01 9.07744931e-01] [3.33361504e-01 4.74078182e-01 9.07744931e-01] [3.33305163e-01 4.74050011e-01 4.25588402e-01] [5.25949989e-01 8.59255151e-01 4.25588402e-01] [1.40744849e-01 6.66694837e-01 4.25588402e-01] [8.07383345e-01 9.99971829e-01 2.41078265e-01] [1.92588485e-01 1.92616655e-01 2.41078265e-01] [2.81706657e-05 8.07411515e-01 2.41078265e-01] [9.99971829e-01 8.07383345e-01 7.58921735e-01] [1.92616655e-01 1.92588485e-01 7.58921735e-01] [8.07411515e-01 2.81706657e-05 7.58921735e-01] [4.74050011e-01 3.33305163e-01 5.74411598e-01] [8.59255151e-01 5.25949989e-01 5.74411598e-01] [6.66694837e-01 1.40744849e-01 5.74411598e-01] [3.33361504e-01 8.59283322e-01 9.07744931e-01] [1.40716678e-01 4.74078182e-01 9.07744931e-01] [5.25921818e-01 6.66638496e-01 9.07744931e-01] [8.59283322e-01 3.33361504e-01 9.22550688e-02] [4.74078182e-01 1.40716678e-01 9.22550688e-02] [6.66638496e-01 5.25921818e-01 9.22550688e-02] [2.81706657e-05 1.92616655e-01 2.41078265e-01] [8.07383345e-01 8.07411515e-01 2.41078265e-01] [1.92588485e-01 9.99971829e-01 2.41078265e-01] [5.25949989e-01 6.66694837e-01 4.25588402e-01] [1.40744849e-01 4.74050011e-01 4.25588402e-01] [3.33305163e-01 8.59255151e-01 4.25588402e-01] [6.66694837e-01 5.25949989e-01 5.74411598e-01] [4.74050011e-01 1.40744849e-01 5.74411598e-01] [8.59255151e-01 3.33305163e-01 5.74411598e-01] [1.92616655e-01 2.81706657e-05 7.58921735e-01] [8.07411515e-01 8.07383345e-01 7.58921735e-01] [9.99971829e-01 1.92588485e-01 7.58921735e-01] [7.27383141e-01 6.83106355e-01 4.51806874e-02] [3.16893645e-01 4.42767860e-02 4.51806874e-02] [9.55723214e-01 2.72616859e-01 4.51806874e-02] [6.83106355e-01 7.27383141e-01 9.54819313e-01] [4.42767860e-02 3.16893645e-01 9.54819313e-01] [2.72616859e-01 9.55723214e-01 9.54819313e-01] [3.94049807e-01 1.64396881e-02 3.78514021e-01] [9.83560312e-01 3.77610119e-01 3.78514021e-01] [6.22389881e-01 6.05950193e-01 3.78514021e-01] [3.49773021e-01 6.07164741e-02 2.88152646e-01] [7.10943453e-01 6.50226979e-01 2.88152646e-01] [9.39283526e-01 2.89056547e-01 2.88152646e-01] [6.07164741e-02 3.49773021e-01 7.11847354e-01] [6.50226979e-01 7.10943453e-01 7.11847354e-01] [2.89056547e-01 9.39283526e-01 7.11847354e-01] [1.64396881e-02 3.94049807e-01 6.21485979e-01] [3.77610119e-01 9.83560312e-01 6.21485979e-01] [6.05950193e-01 6.22389881e-01 6.21485979e-01] [2.72616859e-01 3.16893645e-01 9.54819313e-01] [6.83106355e-01 9.55723214e-01 9.54819313e-01] [4.42767860e-02 7.27383141e-01 9.54819313e-01] [3.16893645e-01 2.72616859e-01 4.51806874e-02] [9.55723214e-01 6.83106355e-01 4.51806874e-02] [7.27383141e-01 4.42767860e-02 4.51806874e-02] [9.39283526e-01 6.50226979e-01 2.88152646e-01] [3.49773021e-01 2.89056547e-01 2.88152646e-01] [7.10943453e-01 6.07164741e-02 2.88152646e-01] [9.83560312e-01 6.05950193e-01 3.78514021e-01] [6.22389881e-01 1.64396881e-02 3.78514021e-01] [3.94049807e-01 3.77610119e-01 3.78514021e-01] [6.05950193e-01 9.83560312e-01 6.21485979e-01] [1.64396881e-02 6.22389881e-01 6.21485979e-01] [3.77610119e-01 3.94049807e-01 6.21485979e-01] [6.50226979e-01 9.39283526e-01 7.11847354e-01] [2.89056547e-01 3.49773021e-01 7.11847354e-01] [6.07164741e-02 7.10943453e-01 7.11847354e-01] [5.39300004e-01 8.70359449e-01 1.17844854e-02] [1.29640551e-01 6.68940555e-01 1.17844854e-02] [3.31059445e-01 4.60699996e-01 1.17844854e-02] [8.70359449e-01 5.39300004e-01 9.88215515e-01] [6.68940555e-01 1.29640551e-01 9.88215515e-01] [4.60699996e-01 3.31059445e-01 9.88215515e-01] [2.05966671e-01 2.03692782e-01 3.45117819e-01] [7.96307218e-01 2.27388833e-03 3.45117819e-01] [9.97726112e-01 7.94033329e-01 3.45117819e-01] [5.37026116e-01 8.72633337e-01 3.21548848e-01] [3.35607222e-01 4.62973884e-01 3.21548848e-01] [1.27366663e-01 6.64392778e-01 3.21548848e-01] [8.72633337e-01 5.37026116e-01 6.78451152e-01] [4.62973884e-01 3.35607222e-01 6.78451152e-01] [6.64392778e-01 1.27366663e-01 6.78451152e-01] [2.03692782e-01 2.05966671e-01 6.54882181e-01] [2.27388833e-03 7.96307218e-01 6.54882181e-01] [7.94033329e-01 9.97726112e-01 6.54882181e-01] [4.60699996e-01 1.29640551e-01 9.88215515e-01] [8.70359449e-01 3.31059445e-01 9.88215515e-01] [6.68940555e-01 5.39300004e-01 9.88215515e-01] [1.29640551e-01 4.60699996e-01 1.17844854e-02] [3.31059445e-01 8.70359449e-01 1.17844854e-02] [5.39300004e-01 6.68940555e-01 1.17844854e-02] [1.27366663e-01 4.62973884e-01 3.21548848e-01] [5.37026116e-01 6.64392778e-01 3.21548848e-01] [3.35607222e-01 8.72633337e-01 3.21548848e-01] [7.96307218e-01 7.94033329e-01 3.45117819e-01] [9.97726112e-01 2.03692782e-01 3.45117819e-01] [2.05966671e-01 2.27388833e-03 3.45117819e-01] [7.94033329e-01 7.96307218e-01 6.54882181e-01] [2.03692782e-01 9.97726112e-01 6.54882181e-01] [2.27388833e-03 2.05966671e-01 6.54882181e-01] [4.62973884e-01 1.27366663e-01 6.78451152e-01] [6.64392778e-01 5.37026116e-01 6.78451152e-01] [8.72633337e-01 3.35607222e-01 6.78451152e-01]] cellpar = Cell([[8.519805625133387, 3.758484879356964e-18, 3.303087283483365e-35], [-4.259902812566693, 7.378368106671217, 6.443510110741263e-35], [5.47394811065235e-35, 1.4430435820137405e-34, 25.578336345304]]) forces = [[-1.76159128e-09 1.01705520e-09 -1.96873975e-09] [-1.58930904e-25 -2.03411040e-09 -1.96873975e-09] [ 1.76159128e-09 1.01705520e-09 -1.96873975e-09] [ 1.76159128e-09 -1.01705520e-09 1.96873975e-09] [-1.76159128e-09 -1.01705520e-09 1.96873975e-09] [ 3.65726057e-25 2.03411040e-09 1.96873975e-09] [-1.76159128e-09 1.01705520e-09 -1.96873975e-09] [-3.65726057e-25 -2.03411040e-09 -1.96873975e-09] [ 1.76159128e-09 1.01705520e-09 -1.96873975e-09] [ 1.76159128e-09 -1.01705520e-09 1.96873975e-09] [-1.76159128e-09 -1.01705520e-09 1.96873975e-09] [ 1.45494243e-25 2.03411040e-09 1.96873975e-09] [-1.76159128e-09 1.01705520e-09 -1.96873975e-09] [ 2.81532723e-25 -2.03411040e-09 -1.96873975e-09] [ 1.76159128e-09 1.01705520e-09 -1.96873975e-09] [ 1.76159128e-09 -1.01705520e-09 1.96873975e-09] [-1.76159128e-09 -1.01705520e-09 1.96873975e-09] [-4.74891216e-25 2.03411040e-09 1.96873975e-09] [-5.93618404e-10 3.42725746e-10 5.45203044e-10] [-1.84410254e-25 -6.85451491e-10 5.45203044e-10] [ 5.93618404e-10 3.42725746e-10 5.45203044e-10] [ 5.93618404e-10 -3.42725746e-10 -5.45203044e-10] [-5.93618404e-10 -3.42725746e-10 -5.45203044e-10] [ 7.42943473e-26 6.85451491e-10 -5.45203044e-10] [-5.93618404e-10 3.42725746e-10 5.45203044e-10] [-1.29352301e-25 -6.85451491e-10 5.45203044e-10] [ 5.93618404e-10 3.42725746e-10 5.45203044e-10] [ 5.93618404e-10 -3.42725746e-10 -5.45203044e-10] [-5.93618404e-10 -3.42725746e-10 -5.45203044e-10] [ 2.91166996e-25 6.85451491e-10 -5.45203044e-10] [-5.93618404e-10 3.42725746e-10 5.45203044e-10] [-1.81051089e-25 -6.85451491e-10 5.45203044e-10] [ 5.93618404e-10 3.42725746e-10 5.45203044e-10] [ 5.93618404e-10 -3.42725746e-10 -5.45203044e-10] [-5.93618404e-10 -3.42725746e-10 -5.45203044e-10] [ 1.29352301e-25 6.85451491e-10 -5.45203044e-10] [-1.71223036e-09 7.52167485e-10 -3.76858477e-09] [ 2.04719029e-10 -1.85891873e-09 -3.76858477e-09] [ 1.50751133e-09 1.10675125e-09 -3.76858477e-09] [ 1.50751133e-09 -1.10675125e-09 3.76858477e-09] [-1.71223036e-09 -7.52167485e-10 3.76858477e-09] [ 2.04719029e-10 1.85891873e-09 3.76858477e-09] [-1.71223036e-09 7.52167485e-10 -3.76858477e-09] [ 2.04719029e-10 -1.85891873e-09 -3.76858477e-09] [ 1.50751133e-09 1.10675125e-09 -3.76858477e-09] [ 1.50751133e-09 -1.10675125e-09 3.76858477e-09] [-1.71223036e-09 -7.52167485e-10 3.76858477e-09] [ 2.04719029e-10 1.85891873e-09 3.76858477e-09] [-1.71223036e-09 7.52167485e-10 -3.76858477e-09] [ 2.04719029e-10 -1.85891873e-09 -3.76858477e-09] [ 1.50751133e-09 1.10675125e-09 -3.76858477e-09] [ 1.50751133e-09 -1.10675125e-09 3.76858477e-09] [-1.71223036e-09 -7.52167485e-10 3.76858477e-09] [ 2.04719029e-10 1.85891873e-09 3.76858477e-09] [ 1.71223036e-09 -7.52167485e-10 3.76858477e-09] [-2.04719029e-10 1.85891873e-09 3.76858477e-09] [-1.50751133e-09 -1.10675125e-09 3.76858477e-09] [-1.50751133e-09 1.10675125e-09 -3.76858477e-09] [ 1.71223036e-09 7.52167485e-10 -3.76858477e-09] [-2.04719029e-10 -1.85891873e-09 -3.76858477e-09] [ 1.71223036e-09 -7.52167485e-10 3.76858477e-09] [-2.04719029e-10 1.85891873e-09 3.76858477e-09] [-1.50751133e-09 -1.10675125e-09 3.76858477e-09] [-1.50751133e-09 1.10675125e-09 -3.76858477e-09] [ 1.71223036e-09 7.52167485e-10 -3.76858477e-09] [-2.04719029e-10 -1.85891873e-09 -3.76858477e-09] [ 1.71223036e-09 -7.52167485e-10 3.76858477e-09] [-2.04719029e-10 1.85891873e-09 3.76858477e-09] [-1.50751133e-09 -1.10675125e-09 3.76858477e-09] [-1.50751133e-09 1.10675125e-09 -3.76858477e-09] [ 1.71223036e-09 7.52167485e-10 -3.76858477e-09] [-2.04719029e-10 -1.85891873e-09 -3.76858477e-09] [ 1.68467536e-10 -2.63196950e-09 1.41110211e-09] [ 2.19511868e-09 1.46188191e-09 1.41110211e-09] [-2.36358621e-09 1.17008758e-09 1.41110211e-09] [-2.36358621e-09 -1.17008758e-09 -1.41110211e-09] [ 1.68467536e-10 2.63196950e-09 -1.41110211e-09] [ 2.19511868e-09 -1.46188191e-09 -1.41110211e-09] [ 1.68467536e-10 -2.63196950e-09 1.41110211e-09] [ 2.19511868e-09 1.46188191e-09 1.41110211e-09] [-2.36358621e-09 1.17008758e-09 1.41110211e-09] [-2.36358621e-09 -1.17008758e-09 -1.41110211e-09] [ 1.68467536e-10 2.63196950e-09 -1.41110211e-09] [ 2.19511868e-09 -1.46188191e-09 -1.41110211e-09] [ 1.68467536e-10 -2.63196950e-09 1.41110211e-09] [ 2.19511868e-09 1.46188191e-09 1.41110211e-09] [-2.36358621e-09 1.17008758e-09 1.41110211e-09] [-2.36358621e-09 -1.17008758e-09 -1.41110211e-09] [ 1.68467536e-10 2.63196950e-09 -1.41110211e-09] [ 2.19511868e-09 -1.46188191e-09 -1.41110211e-09] [-1.68467536e-10 2.63196950e-09 -1.41110211e-09] [-2.19511868e-09 -1.46188191e-09 -1.41110211e-09] [ 2.36358621e-09 -1.17008758e-09 -1.41110211e-09] [ 2.36358621e-09 1.17008758e-09 1.41110211e-09] [-1.68467536e-10 -2.63196950e-09 1.41110211e-09] [-2.19511868e-09 1.46188191e-09 1.41110211e-09] [-1.68467536e-10 2.63196950e-09 -1.41110211e-09] [-2.19511868e-09 -1.46188191e-09 -1.41110211e-09] [ 2.36358621e-09 -1.17008758e-09 -1.41110211e-09] [ 2.36358621e-09 1.17008758e-09 1.41110211e-09] [-1.68467536e-10 -2.63196950e-09 1.41110211e-09] [-2.19511868e-09 1.46188191e-09 1.41110211e-09] [-1.68467536e-10 2.63196950e-09 -1.41110211e-09] [-2.19511868e-09 -1.46188191e-09 -1.41110211e-09] [ 2.36358621e-09 -1.17008758e-09 -1.41110211e-09] [ 2.36358621e-09 1.17008758e-09 1.41110211e-09] [-1.68467536e-10 -2.63196950e-09 1.41110211e-09] [-2.19511868e-09 1.46188191e-09 1.41110211e-09] [ 1.32793997e-09 -8.96869314e-10 1.31568513e-09] [ 1.12741625e-10 1.59846440e-09 1.31568513e-09] [-1.44068159e-09 -7.01595091e-10 1.31568513e-09] [-1.44068159e-09 7.01595091e-10 -1.31568513e-09] [ 1.32793997e-09 8.96869314e-10 -1.31568513e-09] [ 1.12741625e-10 -1.59846440e-09 -1.31568513e-09] [ 1.32793997e-09 -8.96869314e-10 1.31568513e-09] [ 1.12741625e-10 1.59846440e-09 1.31568513e-09] [-1.44068159e-09 -7.01595091e-10 1.31568513e-09] [-1.44068159e-09 7.01595091e-10 -1.31568513e-09] [ 1.32793997e-09 8.96869314e-10 -1.31568513e-09] [ 1.12741625e-10 -1.59846440e-09 -1.31568513e-09] [ 1.32793997e-09 -8.96869314e-10 1.31568513e-09] [ 1.12741625e-10 1.59846440e-09 1.31568513e-09] [-1.44068159e-09 -7.01595091e-10 1.31568513e-09] [-1.44068159e-09 7.01595091e-10 -1.31568513e-09] [ 1.32793997e-09 8.96869314e-10 -1.31568513e-09] [ 1.12741625e-10 -1.59846440e-09 -1.31568513e-09] [-1.32793997e-09 8.96869314e-10 -1.31568513e-09] [-1.12741625e-10 -1.59846440e-09 -1.31568513e-09] [ 1.44068159e-09 7.01595091e-10 -1.31568513e-09] [ 1.44068159e-09 -7.01595091e-10 1.31568513e-09] [-1.32793997e-09 -8.96869314e-10 1.31568513e-09] [-1.12741625e-10 1.59846440e-09 1.31568513e-09] [-1.32793997e-09 8.96869314e-10 -1.31568513e-09] [-1.12741625e-10 -1.59846440e-09 -1.31568513e-09] [ 1.44068159e-09 7.01595091e-10 -1.31568513e-09] [ 1.44068159e-09 -7.01595091e-10 1.31568513e-09] [-1.32793997e-09 -8.96869314e-10 1.31568513e-09] [-1.12741625e-10 1.59846440e-09 1.31568513e-09] [-1.32793997e-09 8.96869314e-10 -1.31568513e-09] [-1.12741625e-10 -1.59846440e-09 -1.31568513e-09] [ 1.44068159e-09 7.01595091e-10 -1.31568513e-09] [ 1.44068159e-09 -7.01595091e-10 1.31568513e-09] [-1.32793997e-09 -8.96869314e-10 1.31568513e-09] [-1.12741625e-10 1.59846440e-09 1.31568513e-09] [-2.24877281e-09 -1.77286625e-09 -2.56191524e-10] [ 2.65973361e-09 -1.06106126e-09 -2.56191524e-10] [-4.10960804e-10 2.83392750e-09 -2.56191524e-10] [-4.10960804e-10 -2.83392750e-09 2.56191524e-10] [-2.24877281e-09 1.77286625e-09 2.56191524e-10] [ 2.65973361e-09 1.06106126e-09 2.56191524e-10] [-2.24877281e-09 -1.77286625e-09 -2.56191524e-10] [ 2.65973361e-09 -1.06106126e-09 -2.56191524e-10] [-4.10960804e-10 2.83392750e-09 -2.56191524e-10] [-4.10960804e-10 -2.83392750e-09 2.56191524e-10] [-2.24877281e-09 1.77286625e-09 2.56191524e-10] [ 2.65973361e-09 1.06106126e-09 2.56191524e-10] [-2.24877281e-09 -1.77286625e-09 -2.56191524e-10] [ 2.65973361e-09 -1.06106126e-09 -2.56191524e-10] [-4.10960804e-10 2.83392750e-09 -2.56191524e-10] [-4.10960804e-10 -2.83392750e-09 2.56191524e-10] [-2.24877281e-09 1.77286625e-09 2.56191524e-10] [ 2.65973361e-09 1.06106126e-09 2.56191524e-10] [ 2.24877281e-09 1.77286625e-09 2.56191524e-10] [-2.65973361e-09 1.06106126e-09 2.56191524e-10] [ 4.10960804e-10 -2.83392750e-09 2.56191524e-10] [ 4.10960804e-10 2.83392750e-09 -2.56191524e-10] [ 2.24877281e-09 -1.77286625e-09 -2.56191524e-10] [-2.65973361e-09 -1.06106126e-09 -2.56191524e-10] [ 2.24877281e-09 1.77286625e-09 2.56191524e-10] [-2.65973361e-09 1.06106126e-09 2.56191524e-10] [ 4.10960804e-10 -2.83392750e-09 2.56191524e-10] [ 4.10960804e-10 2.83392750e-09 -2.56191524e-10] [ 2.24877281e-09 -1.77286625e-09 -2.56191524e-10] [-2.65973361e-09 -1.06106126e-09 -2.56191524e-10] [ 2.24877281e-09 1.77286625e-09 2.56191524e-10] [-2.65973361e-09 1.06106126e-09 2.56191524e-10] [ 4.10960804e-10 -2.83392750e-09 2.56191524e-10] [ 4.10960804e-10 2.83392750e-09 -2.56191524e-10] [ 2.24877281e-09 -1.77286625e-09 -2.56191524e-10] [-2.65973361e-09 -1.06106126e-09 -2.56191524e-10]] stress = [7.38619289e-12 7.38619289e-12 6.95790798e-11 5.94477308e-32 1.02966490e-31 6.28007343e-28] energy per atom = -6.04352075604185 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0