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_KangEunJun_2014_SiC__MO_477506997611_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 15:11:45 -1213.344565 2.604486 BFGS: 1 15:11:45 -1217.061310 0.987172 BFGS: 2 15:11:45 -1218.769223 0.796471 BFGS: 3 15:11:46 -1220.349721 0.726807 BFGS: 4 15:11:46 -1221.140135 0.609262 BFGS: 5 15:11:46 -1221.769720 0.498279 BFGS: 6 15:11:46 -1222.032277 0.320396 BFGS: 7 15:11:46 -1222.196014 0.324415 BFGS: 8 15:11:47 -1222.282522 0.351700 BFGS: 9 15:11:48 -1222.333500 0.361394 BFGS: 10 15:11:48 -1222.383838 0.370183 BFGS: 11 15:11:48 -1222.437906 0.386196 BFGS: 12 15:11:49 -1222.483200 0.409680 BFGS: 13 15:11:49 -1222.514498 0.434693 BFGS: 14 15:11:50 -1222.537194 0.457868 BFGS: 15 15:11:50 -1222.558256 0.481294 BFGS: 16 15:11:50 -1222.577625 0.502034 BFGS: 17 15:11:51 -1222.594535 0.515913 BFGS: 18 15:11:51 -1222.610278 0.523135 BFGS: 19 15:11:52 -1222.626336 0.527221 BFGS: 20 15:11:53 -1222.643016 0.529981 BFGS: 21 15:11:53 -1222.660307 0.532049 BFGS: 22 15:11:53 -1222.678135 0.533678 BFGS: 23 15:11:53 -1222.696422 0.534995 BFGS: 24 15:11:54 -1222.715099 0.536078 BFGS: 25 15:11:54 -1222.734108 0.536978 BFGS: 26 15:11:54 -1222.753403 0.537733 BFGS: 27 15:11:54 -1222.772946 0.538368 BFGS: 28 15:11:55 -1222.792706 0.538904 BFGS: 29 15:11:55 -1222.812656 0.539357 BFGS: 30 15:11:55 -1222.832774 0.539739 BFGS: 31 15:11:55 -1222.853043 0.540058 BFGS: 32 15:11:55 -1222.873446 0.540322 BFGS: 33 15:11:56 -1222.893971 0.540538 BFGS: 34 15:11:56 -1222.914605 0.540710 BFGS: 35 15:11:56 -1222.935339 0.540843 BFGS: 36 15:11:56 -1222.956164 0.540940 BFGS: 37 15:11:56 -1222.977072 0.541004 BFGS: 38 15:11:57 -1222.998056 0.541037 BFGS: 39 15:11:58 -1223.019111 0.541042 BFGS: 40 15:11:58 -1223.040231 0.541019 BFGS: 41 15:11:58 -1223.061411 0.540972 BFGS: 42 15:11:59 -1223.082647 0.540901 BFGS: 43 15:11:59 -1223.103935 0.540807 BFGS: 44 15:11:59 -1223.125272 0.540691 BFGS: 45 15:12:00 -1223.146653 0.540555 BFGS: 46 15:12:00 -1223.168076 0.540398 BFGS: 47 15:12:00 -1223.189539 0.540223 BFGS: 48 15:12:01 -1223.211038 0.540028 BFGS: 49 15:12:01 -1223.232572 0.539816 BFGS: 50 15:12:01 -1223.254137 0.539586 BFGS: 51 15:12:02 -1223.275733 0.539339 BFGS: 52 15:12:02 -1223.297357 0.539075 BFGS: 53 15:12:03 -1223.319007 0.538794 BFGS: 54 15:12:03 -1223.340681 0.538498 BFGS: 55 15:12:04 -1223.362379 0.538186 BFGS: 56 15:12:04 -1223.384097 0.537858 BFGS: 57 15:12:04 -1223.405836 0.537515 BFGS: 58 15:12:05 -1223.427593 0.537157 BFGS: 59 15:12:05 -1223.449367 0.536784 BFGS: 60 15:12:06 -1223.471156 0.536397 BFGS: 61 15:12:06 -1223.492961 0.535995 BFGS: 62 15:12:07 -1223.514778 0.535579 BFGS: 63 15:12:07 -1223.536608 0.535149 BFGS: 64 15:12:08 -1223.558448 0.534705 BFGS: 65 15:12:08 -1223.580298 0.534247 BFGS: 66 15:12:08 -1223.602158 0.533775 BFGS: 67 15:12:09 -1223.624024 0.533290 BFGS: 68 15:12:09 -1223.645898 0.532791 BFGS: 69 15:12:09 -1223.667777 0.532279 BFGS: 70 15:12:10 -1223.689661 0.531753 BFGS: 71 15:12:10 -1223.711549 0.531215 BFGS: 72 15:12:11 -1223.733440 0.530663 BFGS: 73 15:12:12 -1223.755333 0.530098 BFGS: 74 15:12:12 -1223.777226 0.529520 BFGS: 75 15:12:13 -1223.799120 0.528929 BFGS: 76 15:12:13 -1223.821013 0.528326 BFGS: 77 15:12:13 -1223.842905 0.527709 BFGS: 78 15:12:13 -1223.864794 0.527080 BFGS: 79 15:12:14 -1223.886680 0.526438 BFGS: 80 15:12:14 -1223.908562 0.525784 BFGS: 81 15:12:15 -1223.930439 0.525117 BFGS: 82 15:12:15 -1223.952310 0.524438 BFGS: 83 15:12:16 -1223.974175 0.523746 BFGS: 84 15:12:16 -1223.996033 0.523042 BFGS: 85 15:12:17 -1224.017883 0.522325 BFGS: 86 15:12:18 -1224.039723 0.521596 BFGS: 87 15:12:18 -1224.061555 0.520855 BFGS: 88 15:12:19 -1224.083376 0.520102 BFGS: 89 15:12:20 -1224.105186 0.519337 BFGS: 90 15:12:20 -1224.126984 0.518559 BFGS: 91 15:12:21 -1224.148770 0.517769 BFGS: 92 15:12:21 -1224.170542 0.516967 BFGS: 93 15:12:22 -1224.192301 0.516154 BFGS: 94 15:12:23 -1224.214045 0.515328 BFGS: 95 15:12:23 -1224.235773 0.514490 BFGS: 96 15:12:24 -1224.257486 0.513641 BFGS: 97 15:12:25 -1224.279182 0.512779 BFGS: 98 15:12:25 -1224.300861 0.511906 BFGS: 99 15:12:26 -1224.322521 0.511020 BFGS: 100 15:12:26 -1224.344163 0.510123 BFGS: 101 15:12:27 -1224.365786 0.509215 BFGS: 102 15:12:27 -1224.387388 0.508294 BFGS: 103 15:12:27 -1224.408969 0.507362 BFGS: 104 15:12:28 -1224.430530 0.506418 BFGS: 105 15:12:28 -1224.452068 0.505463 BFGS: 106 15:12:28 -1224.473584 0.504496 BFGS: 107 15:12:29 -1224.495076 0.503518 BFGS: 108 15:12:29 -1224.516544 0.502528 BFGS: 109 15:12:30 -1224.537988 0.501526 BFGS: 110 15:12:30 -1224.559406 0.500513 BFGS: 111 15:12:31 -1224.580799 0.499489 BFGS: 112 15:12:31 -1224.602166 0.498453 BFGS: 113 15:12:31 -1224.623505 0.497405 BFGS: 114 15:12:32 -1224.644816 0.496347 BFGS: 115 15:12:33 -1224.666100 0.495277 BFGS: 116 15:12:33 -1224.687354 0.494196 BFGS: 117 15:12:33 -1224.708579 0.493103 BFGS: 118 15:12:34 -1224.729774 0.492000 BFGS: 119 15:12:34 -1224.750938 0.490885 BFGS: 120 15:12:35 -1224.772071 0.489759 BFGS: 121 15:12:35 -1224.793173 0.488622 BFGS: 122 15:12:36 -1224.814241 0.487474 BFGS: 123 15:12:37 -1224.835277 0.486314 BFGS: 124 15:12:38 -1224.856279 0.485144 BFGS: 125 15:12:38 -1224.877247 0.483963 BFGS: 126 15:12:38 -1224.898181 0.482770 BFGS: 127 15:12:39 -1224.919079 0.481567 BFGS: 128 15:12:39 -1224.939941 0.480353 BFGS: 129 15:12:39 -1224.960767 0.479128 BFGS: 130 15:12:40 -1224.981555 0.477892 BFGS: 131 15:12:40 -1225.002307 0.476646 BFGS: 132 15:12:41 -1225.023020 0.475388 BFGS: 133 15:12:42 -1225.043694 0.474120 BFGS: 134 15:12:42 -1225.064329 0.472841 BFGS: 135 15:12:43 -1225.084925 0.471552 BFGS: 136 15:12:45 -1225.105480 0.470252 BFGS: 137 15:12:46 -1225.125995 0.468941 BFGS: 138 15:12:48 -1225.146468 0.467620 BFGS: 139 15:12:49 -1225.166899 0.466288 BFGS: 140 15:12:50 -1225.187288 0.464946 BFGS: 141 15:12:51 -1225.207633 0.463593 BFGS: 142 15:12:52 -1225.227936 0.462230 BFGS: 143 15:12:53 -1225.248194 0.460856 BFGS: 144 15:12:54 -1225.268407 0.459473 BFGS: 145 15:12:55 -1225.288576 0.458078 BFGS: 146 15:12:57 -1225.308699 0.456674 BFGS: 147 15:12:58 -1225.328776 0.455260 BFGS: 148 15:13:00 -1225.348806 0.453835 BFGS: 149 15:13:01 -1225.368789 0.452400 BFGS: 150 15:13:02 -1225.388724 0.450955 BFGS: 151 15:13:03 -1225.408612 0.449500 BFGS: 152 15:13:04 -1225.428450 0.448035 BFGS: 153 15:13:05 -1225.448240 0.446560 BFGS: 154 15:13:06 -1225.467979 0.445075 BFGS: 155 15:13:07 -1225.487669 0.443581 BFGS: 156 15:13:08 -1225.507307 0.442076 BFGS: 157 15:13:09 -1225.526895 0.440562 BFGS: 158 15:13:10 -1225.546431 0.439038 BFGS: 159 15:13:10 -1225.565914 0.437504 BFGS: 160 15:13:11 -1225.585345 0.435960 BFGS: 161 15:13:11 -1225.604723 0.434407 BFGS: 162 15:13:12 -1225.624047 0.432845 BFGS: 163 15:13:13 -1225.643318 0.431273 BFGS: 164 15:13:14 -1225.662533 0.429691 BFGS: 165 15:13:15 -1225.681693 0.428101 BFGS: 166 15:13:16 -1225.700798 0.426500 BFGS: 167 15:13:17 -1225.719847 0.424891 BFGS: 168 15:13:17 -1225.738839 0.423272 BFGS: 169 15:13:18 -1225.757774 0.421644 BFGS: 170 15:13:19 -1225.776651 0.420007 BFGS: 171 15:13:20 -1225.795471 0.418361 BFGS: 172 15:13:20 -1225.814232 0.416706 BFGS: 173 15:13:21 -1225.832935 0.415042 BFGS: 174 15:13:21 -1225.851578 0.413369 BFGS: 175 15:13:22 -1225.870161 0.411687 BFGS: 176 15:13:22 -1225.888684 0.409996 BFGS: 177 15:13:23 -1225.907146 0.408297 BFGS: 178 15:13:24 -1225.925547 0.406589 BFGS: 179 15:13:24 -1225.943887 0.404872 BFGS: 180 15:13:25 -1225.962164 0.403147 BFGS: 181 15:13:26 -1225.980379 0.401413 BFGS: 182 15:13:27 -1225.998531 0.399671 BFGS: 183 15:13:28 -1226.016619 0.397921 BFGS: 184 15:13:29 -1226.034644 0.396162 BFGS: 185 15:13:29 -1226.052604 0.394395 BFGS: 186 15:13:30 -1226.070500 0.392620 BFGS: 187 15:13:30 -1226.088330 0.390836 BFGS: 188 15:13:31 -1226.106095 0.389045 BFGS: 189 15:13:32 -1226.123793 0.387246 BFGS: 190 15:13:32 -1226.141426 0.385438 BFGS: 191 15:13:33 -1226.158991 0.383623 BFGS: 192 15:13:34 -1226.176489 0.381801 BFGS: 193 15:13:35 -1226.193920 0.379970 BFGS: 194 15:13:35 -1226.211282 0.378132 BFGS: 195 15:13:36 -1226.228576 0.376286 BFGS: 196 15:13:36 -1226.245801 0.374433 BFGS: 197 15:13:37 -1226.262956 0.372573 BFGS: 198 15:13:37 -1226.280042 0.370705 BFGS: 199 15:13:38 -1226.297058 0.368830 BFGS: 200 15:13:39 -1226.314003 0.366948 BFGS: 201 15:13:39 -1226.330877 0.365059 BFGS: 202 15:13:40 -1226.347680 0.363163 BFGS: 203 15:13:41 -1226.364411 0.361260 BFGS: 204 15:13:42 -1226.381069 0.359350 BFGS: 205 15:13:43 -1226.397656 0.357433 BFGS: 206 15:13:44 -1226.414169 0.355510 BFGS: 207 15:13:45 -1226.430609 0.353580 BFGS: 208 15:13:45 -1226.446976 0.351644 BFGS: 209 15:13:46 -1226.463269 0.349701 BFGS: 210 15:13:46 -1226.479487 0.347752 BFGS: 211 15:13:47 -1226.495630 0.345797 BFGS: 212 15:13:47 -1226.511699 0.343836 BFGS: 213 15:13:48 -1226.527691 0.341869 BFGS: 214 15:13:48 -1226.543609 0.339896 BFGS: 215 15:13:49 -1226.559450 0.337917 BFGS: 216 15:13:50 -1226.575214 0.335932 BFGS: 217 15:13:50 -1226.590902 0.333942 BFGS: 218 15:13:51 -1226.606512 0.331946 BFGS: 219 15:13:52 -1226.622045 0.329945 BFGS: 220 15:13:53 -1226.637500 0.327939 BFGS: 221 15:13:54 -1226.652877 0.325927 BFGS: 222 15:13:55 -1226.668175 0.323910 BFGS: 223 15:13:56 -1226.683395 0.321889 BFGS: 224 15:13:57 -1226.698536 0.319862 BFGS: 225 15:13:57 -1226.713597 0.317831 BFGS: 226 15:13:58 -1226.728578 0.315795 BFGS: 227 15:13:59 -1226.743480 0.313755 BFGS: 228 15:14:00 -1226.758301 0.311710 BFGS: 229 15:14:00 -1226.773041 0.309661 BFGS: 230 15:14:01 -1226.787701 0.307608 BFGS: 231 15:14:02 -1226.802279 0.305551 BFGS: 232 15:14:02 -1226.816777 0.303490 BFGS: 233 15:14:03 -1226.831192 0.301426 BFGS: 234 15:14:04 -1226.845525 0.299357 BFGS: 235 15:14:04 -1226.859776 0.297285 BFGS: 236 15:14:05 -1226.873945 0.295210 BFGS: 237 15:14:06 -1226.888031 0.293132 BFGS: 238 15:14:07 -1226.902034 0.291050 BFGS: 239 15:14:08 -1226.915954 0.288966 BFGS: 240 15:14:08 -1226.929791 0.286879 BFGS: 241 15:14:09 -1226.943543 0.284789 BFGS: 242 15:14:10 -1226.957212 0.282697 BFGS: 243 15:14:11 -1226.970797 0.280602 BFGS: 244 15:14:11 -1226.984298 0.278506 BFGS: 245 15:14:12 -1226.997714 0.276407 BFGS: 246 15:14:12 -1227.011046 0.274307 BFGS: 247 15:14:13 -1227.024293 0.272205 BFGS: 248 15:14:14 -1227.037455 0.270101 BFGS: 249 15:14:15 -1227.050531 0.267996 BFGS: 250 15:14:15 -1227.063523 0.265890 BFGS: 251 15:14:16 -1227.076429 0.263783 BFGS: 252 15:14:17 -1227.089249 0.261675 BFGS: 253 15:14:18 -1227.101983 0.259567 BFGS: 254 15:14:18 -1227.114632 0.257458 BFGS: 255 15:14:19 -1227.127195 0.255349 BFGS: 256 15:14:19 -1227.139671 0.253240 BFGS: 257 15:14:20 -1227.152062 0.251131 BFGS: 258 15:14:21 -1227.164366 0.249023 BFGS: 259 15:14:21 -1227.176583 0.246915 BFGS: 260 15:14:22 -1227.188715 0.244808 BFGS: 261 15:14:22 -1227.200759 0.242703 BFGS: 262 15:14:23 -1227.212717 0.240598 BFGS: 263 15:14:24 -1227.224589 0.238495 BFGS: 264 15:14:24 -1227.236374 0.236394 BFGS: 265 15:14:24 -1227.248072 0.234295 BFGS: 266 15:14:25 -1227.259684 0.232199 BFGS: 267 15:14:25 -1227.271209 0.230105 BFGS: 268 15:14:26 -1227.282647 0.228013 BFGS: 269 15:14:26 -1227.293999 0.225925 BFGS: 270 15:14:27 -1227.305264 0.223840 BFGS: 271 15:14:27 -1227.316442 0.221759 BFGS: 272 15:14:28 -1227.327534 0.219682 BFGS: 273 15:14:28 -1227.338539 0.217609 BFGS: 274 15:14:28 -1227.349459 0.215541 BFGS: 275 15:14:29 -1227.360292 0.213477 BFGS: 276 15:14:29 -1227.371038 0.211419 BFGS: 277 15:14:30 -1227.381699 0.209366 BFGS: 278 15:14:30 -1227.392274 0.207319 BFGS: 279 15:14:31 -1227.402763 0.205279 BFGS: 280 15:14:32 -1227.413167 0.203245 BFGS: 281 15:14:32 -1227.423486 0.201218 BFGS: 282 15:14:33 -1227.433719 0.199199 BFGS: 283 15:14:33 -1227.443867 0.197188 BFGS: 284 15:14:34 -1227.453931 0.195184 BFGS: 285 15:14:34 -1227.463911 0.193190 BFGS: 286 15:14:35 -1227.473806 0.191204 BFGS: 287 15:14:35 -1227.483618 0.189228 BFGS: 288 15:14:36 -1227.493346 0.187263 BFGS: 289 15:14:36 -1227.502991 0.185307 BFGS: 290 15:14:36 -1227.512553 0.183363 BFGS: 291 15:14:36 -1227.522033 0.181431 BFGS: 292 15:14:37 -1227.531430 0.179510 BFGS: 293 15:14:37 -1227.540747 0.177602 BFGS: 294 15:14:37 -1227.549982 0.175708 BFGS: 295 15:14:37 -1227.559137 0.173827 BFGS: 296 15:14:37 -1227.568211 0.171962 BFGS: 297 15:14:38 -1227.577206 0.170111 BFGS: 298 15:14:38 -1227.586122 0.168276 BFGS: 299 15:14:38 -1227.594960 0.166458 BFGS: 300 15:14:39 -1227.603720 0.164657 BFGS: 301 15:14:39 -1227.612402 0.162874 BFGS: 302 15:14:39 -1227.621009 0.161110 BFGS: 303 15:14:39 -1227.629540 0.159366 BFGS: 304 15:14:39 -1227.637995 0.157643 BFGS: 305 15:14:39 -1227.646377 0.155941 BFGS: 306 15:14:40 -1227.654686 0.154262 BFGS: 307 15:14:40 -1227.662922 0.152606 BFGS: 308 15:14:40 -1227.671086 0.150975 BFGS: 309 15:14:41 -1227.679181 0.149370 BFGS: 310 15:14:41 -1227.687205 0.147791 BFGS: 311 15:14:41 -1227.695162 0.146240 BFGS: 312 15:14:42 -1227.703051 0.144719 BFGS: 313 15:14:42 -1227.710874 0.143228 BFGS: 314 15:14:43 -1227.718632 0.142551 BFGS: 315 15:14:44 -1227.726327 0.142747 BFGS: 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15:16:39 -1254.618060 0.141967 BFGS: 1022 15:16:39 -1254.633559 0.144793 BFGS: 1023 15:16:39 -1254.648610 0.147376 BFGS: 1024 15:16:39 -1254.662330 0.149539 BFGS: 1025 15:16:39 -1254.675044 0.151321 BFGS: 1026 15:16:39 -1254.687013 0.152756 BFGS: 1027 15:16:39 -1254.698443 0.153874 BFGS: 1028 15:16:40 -1254.709497 0.154701 BFGS: 1029 15:16:40 -1254.720306 0.155260 BFGS: 1030 15:16:40 -1254.730976 0.155570 BFGS: 1031 15:16:40 -1254.741588 0.155648 BFGS: 1032 15:16:40 -1254.752213 0.155508 BFGS: 1033 15:16:40 -1254.762905 0.155162 BFGS: 1034 15:16:40 -1254.773713 0.154621 BFGS: 1035 15:16:40 -1254.784674 0.153893 BFGS: 1036 15:16:40 -1254.795826 0.152983 BFGS: 1037 15:16:40 -1254.807198 0.151898 BFGS: 1038 15:16:40 -1254.818821 0.150642 BFGS: 1039 15:16:40 -1254.830722 0.149215 BFGS: 1040 15:16:41 -1254.842928 0.147621 BFGS: 1041 15:16:41 -1254.855467 0.145859 BFGS: 1042 15:16:41 -1254.868367 0.145940 BFGS: 1043 15:16:41 -1254.881660 0.152505 BFGS: 1044 15:16:41 -1254.895380 0.158852 BFGS: 1045 15:16:41 -1254.909563 0.164988 BFGS: 1046 15:16:41 -1254.924252 0.170922 BFGS: 1047 15:16:41 -1254.939495 0.176660 BFGS: 1048 15:16:41 -1254.955350 0.182210 BFGS: 1049 15:16:41 -1254.971885 0.187577 BFGS: 1050 15:16:42 -1254.989181 0.192766 BFGS: 1051 15:16:42 -1255.007338 0.197782 BFGS: 1052 15:16:42 -1255.026482 0.202632 BFGS: 1053 15:16:42 -1255.046776 0.207319 BFGS: 1054 15:16:42 -1255.068432 0.211851 BFGS: 1055 15:16:42 -1255.091741 0.216236 BFGS: 1056 15:16:42 -1255.117120 0.220487 BFGS: 1057 15:16:42 -1255.145201 0.224627 BFGS: 1058 15:16:42 -1255.177029 0.228704 BFGS: 1059 15:16:42 -1255.214114 0.232774 BFGS: 1060 15:16:43 -1255.243950 0.235284 BFGS: 1061 15:16:43 -1255.269190 0.236489 BFGS: 1062 15:16:43 -1255.291535 0.236635 BFGS: 1063 15:16:43 -1255.312038 0.235935 BFGS: 1064 15:16:43 -1255.331343 0.234564 BFGS: 1065 15:16:43 -1255.349837 0.232656 BFGS: 1066 15:16:43 -1255.367757 0.230315 BFGS: 1067 15:16:43 -1255.385246 0.227623 BFGS: 1068 15:16:43 -1255.402391 0.224642 BFGS: 1069 15:16:43 -1255.419244 0.221420 BFGS: 1070 15:16:43 -1255.435835 0.217998 BFGS: 1071 15:16:44 -1255.452179 0.214406 BFGS: 1072 15:16:44 -1255.468283 0.210672 BFGS: 1073 15:16:44 -1255.484147 0.206817 BFGS: 1074 15:16:44 -1255.499769 0.202858 BFGS: 1075 15:16:44 -1255.515144 0.198813 BFGS: 1076 15:16:44 -1255.530265 0.194694 BFGS: 1077 15:16:44 -1255.545125 0.190512 BFGS: 1078 15:16:44 -1255.559717 0.186278 BFGS: 1079 15:16:44 -1255.574034 0.182001 BFGS: 1080 15:16:44 -1255.588069 0.177688 BFGS: 1081 15:16:44 -1255.601781 0.173356 BFGS: 1082 15:16:44 -1255.615132 0.169022 BFGS: 1083 15:16:44 -1255.628136 0.164687 BFGS: 1084 15:16:45 -1255.640803 0.160351 BFGS: 1085 15:16:45 -1255.653141 0.156015 BFGS: 1086 15:16:45 -1255.665156 0.151679 BFGS: 1087 15:16:45 -1255.676853 0.147343 BFGS: 1088 15:16:45 -1255.688237 0.143007 BFGS: 1089 15:16:45 -1255.699310 0.138671 BFGS: 1090 15:16:45 -1255.710075 0.134336 BFGS: 1091 15:16:45 -1255.720534 0.130001 BFGS: 1092 15:16:45 -1255.730687 0.125666 BFGS: 1093 15:16:45 -1255.740535 0.121331 BFGS: 1094 15:16:46 -1255.750079 0.116997 BFGS: 1095 15:16:46 -1255.759320 0.112662 BFGS: 1096 15:16:46 -1255.768257 0.108326 BFGS: 1097 15:16:46 -1255.776890 0.103990 BFGS: 1098 15:16:46 -1255.785218 0.099653 BFGS: 1099 15:16:46 -1255.793242 0.095315 BFGS: 1100 15:16:46 -1255.800961 0.090975 BFGS: 1101 15:16:46 -1255.808374 0.086634 BFGS: 1102 15:16:46 -1255.815480 0.082291 BFGS: 1103 15:16:46 -1255.822279 0.077946 BFGS: 1104 15:16:46 -1255.828770 0.073599 BFGS: 1105 15:16:47 -1255.834951 0.069250 BFGS: 1106 15:16:47 -1255.840823 0.064898 BFGS: 1107 15:16:47 -1255.846385 0.060545 BFGS: 1108 15:16:47 -1255.851634 0.056188 BFGS: 1109 15:16:47 -1255.856571 0.051830 BFGS: 1110 15:16:47 -1255.861195 0.047470 BFGS: 1111 15:16:47 -1255.865500 0.043110 BFGS: 1112 15:16:47 -1255.869482 0.038760 BFGS: 1113 15:16:47 -1255.873140 0.036291 BFGS: 1114 15:16:47 -1255.876474 0.035524 BFGS: 1115 15:16:47 -1255.879486 0.034677 BFGS: 1116 15:16:47 -1255.882176 0.033729 BFGS: 1117 15:16:47 -1255.884547 0.032665 BFGS: 1118 15:16:48 -1255.886602 0.031471 BFGS: 1119 15:16:48 -1255.888343 0.030123 BFGS: 1120 15:16:48 -1255.889776 0.028738 BFGS: 1121 15:16:48 -1255.890910 0.027165 BFGS: 1122 15:16:48 -1255.891759 0.025329 BFGS: 1123 15:16:48 -1255.892349 0.023097 BFGS: 1124 15:16:48 -1255.892745 0.020129 BFGS: 1125 15:16:48 -1255.893031 0.017505 BFGS: 1126 15:16:48 -1255.893704 0.011670 BFGS: 1127 15:16:48 -1255.894440 0.008028 BFGS: 1128 15:16:49 -1255.894900 0.007440 BFGS: 1129 15:16:49 -1255.895035 0.007029 BFGS: 1130 15:16:49 -1255.895063 0.005458 BFGS: 1131 15:16:49 -1255.895082 0.003855 BFGS: 1132 15:16:49 -1255.895102 0.002197 BFGS: 1133 15:16:49 -1255.895114 0.002585 BFGS: 1134 15:16:49 -1255.895122 0.002271 BFGS: 1135 15:16:49 -1255.895127 0.001731 BFGS: 1136 15:16:49 -1255.895130 0.001134 BFGS: 1137 15:16:49 -1255.895131 0.000580 BFGS: 1138 15:16:49 -1255.895132 0.000328 BFGS: 1139 15:16:49 -1255.895132 0.000242 BFGS: 1140 15:16:50 -1255.895132 0.000215 BFGS: 1141 15:16:50 -1255.895132 0.000172 BFGS: 1142 15:16:50 -1255.895132 0.000118 BFGS: 1143 15:16:50 -1255.895132 0.000055 BFGS: 1144 15:16:50 -1255.895132 0.000028 BFGS: 1145 15:16:50 -1255.895132 0.000022 BFGS: 1146 15:16:50 -1255.895132 0.000015 BFGS: 1147 15:16:50 -1255.895132 0.000011 BFGS: 1148 15:16:50 -1255.895132 0.000011 BFGS: 1149 15:16:50 -1255.895132 0.000010 BFGS: 1150 15:16:50 -1255.895132 0.000005 BFGS: 1151 15:16:51 -1255.895132 0.000002 BFGS: 1152 15:16:51 -1255.895132 0.000001 BFGS: 1153 15:16:51 -1255.895132 0.000001 BFGS: 1154 15:16:51 -1255.895132 0.000001 BFGS: 1155 15:16:51 -1255.895132 0.000000 BFGS: 1156 15:16:51 -1255.895132 0.000000 BFGS: 1157 15:16:51 -1255.895132 0.000000 BFGS: 1158 15:16:51 -1255.895132 0.000000 BFGS: 1159 15:16:51 -1255.895132 0.000000 BFGS: 1160 15:16:51 -1255.895132 0.000000 BFGS: 1161 15:16:52 -1255.895132 0.000000 BFGS: 1162 15:16:52 -1255.895132 0.000000 BFGS: 1163 15:16:52 -1255.895132 0.000000 Minimization converged after 1163 steps. Maximum force component: 9.081022205297193e-09 eV/Angstrom Maximum stress component: 1.0565465565692663e-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 = [[0.1073393 0.8926607 0.1428601 ] [0.1073393 0.21467859 0.1428601 ] [0.78532141 0.8926607 0.1428601 ] [0.8926607 0.1073393 0.8571399 ] [0.21467859 0.1073393 0.8571399 ] [0.8926607 0.78532141 0.8571399 ] [0.77400596 0.22599404 0.47619343] [0.77400596 0.54801193 0.47619343] [0.45198807 0.22599404 0.47619343] [0.55932737 0.44067263 0.19047324] [0.88134526 0.44067263 0.19047324] [0.55932737 0.11865474 0.19047324] [0.44067263 0.55932737 0.80952676] [0.44067263 0.88134526 0.80952676] [0.11865474 0.55932737 0.80952676] [0.22599404 0.77400596 0.52380657] [0.54801193 0.77400596 0.52380657] [0.22599404 0.45198807 0.52380657] [0.15547799 0.84452201 0.08151011] [0.15547799 0.31095598 0.08151011] [0.68904402 0.84452201 0.08151011] [0.84452201 0.15547799 0.91848989] [0.31095598 0.15547799 0.91848989] [0.84452201 0.68904402 0.91848989] [0.82214466 0.17785534 0.41484345] [0.82214466 0.64428931 0.41484345] [0.35571069 0.17785534 0.41484345] [0.51118868 0.48881132 0.25182322] [0.97762265 0.48881132 0.25182322] [0.51118868 0.02237735 0.25182322] [0.48881132 0.51118868 0.74817678] [0.48881132 0.97762265 0.74817678] [0.02237735 0.51118868 0.74817678] [0.17785534 0.82214466 0.58515655] [0.64428931 0.82214466 0.58515655] [0.17785534 0.35571069 0.58515655] [0.70254636 0.13803826 0.14822263] [0.86196174 0.5645081 0.14822263] [0.4354919 0.29745364 0.14822263] [0.13803826 0.70254636 0.85177737] [0.5645081 0.86196174 0.85177737] [0.29745364 0.4354919 0.85177737] [0.36921303 0.4713716 0.48155597] [0.5286284 0.89784143 0.48155597] [0.10215857 0.63078697 0.48155597] [0.80470493 0.03587969 0.1851107 ] [0.23117476 0.19529507 0.1851107 ] [0.96412031 0.76882524 0.1851107 ] [0.03587969 0.80470493 0.8148893 ] [0.19529507 0.23117476 0.8148893 ] [0.76882524 0.96412031 0.8148893 ] [0.4713716 0.36921303 0.51844403] [0.89784143 0.5286284 0.51844403] [0.63078697 0.10215857 0.51844403] [0.29745364 0.86196174 0.85177737] [0.13803826 0.4354919 0.85177737] [0.5645081 0.70254636 0.85177737] [0.86196174 0.29745364 0.14822263] [0.4354919 0.13803826 0.14822263] [0.70254636 0.5645081 0.14822263] [0.96412031 0.19529507 0.1851107 ] [0.80470493 0.76882524 0.1851107 ] [0.23117476 0.03587969 0.1851107 ] [0.5286284 0.63078697 0.48155597] [0.10215857 0.4713716 0.48155597] [0.36921303 0.89784143 0.48155597] [0.63078697 0.5286284 0.51844403] [0.4713716 0.10215857 0.51844403] [0.89784143 0.36921303 0.51844403] [0.19529507 0.96412031 0.8148893 ] [0.76882524 0.80470493 0.8148893 ] [0.03587969 0.23117476 0.8148893 ] [0.62352086 0.07179135 0.07933456] [0.92820865 0.55172951 0.07933456] [0.44827049 0.37647914 0.07933456] [0.07179135 0.62352086 0.92066544] [0.55172951 0.92820865 0.92066544] [0.37647914 0.44827049 0.92066544] [0.29018752 0.40512468 0.41266789] [0.59487532 0.88506284 0.41266789] [0.11493716 0.70981248 0.41266789] [0.73845802 0.95685419 0.25399878] [0.21839617 0.26154198 0.25399878] [0.04314581 0.78160383 0.25399878] [0.95685419 0.73845802 0.74600122] [0.26154198 0.21839617 0.74600122] [0.78160383 0.04314581 0.74600122] [0.40512468 0.29018752 0.58733211] [0.88506284 0.59487532 0.58733211] [0.70981248 0.11493716 0.58733211] [0.37647914 0.92820865 0.92066544] [0.07179135 0.44827049 0.92066544] [0.55172951 0.62352086 0.92066544] [0.92820865 0.37647914 0.07933456] [0.44827049 0.07179135 0.07933456] [0.62352086 0.55172951 0.07933456] [0.04314581 0.26154198 0.25399878] [0.73845802 0.78160383 0.25399878] [0.21839617 0.95685419 0.25399878] [0.59487532 0.70981248 0.41266789] [0.11493716 0.40512468 0.41266789] [0.29018752 0.88506284 0.41266789] [0.70981248 0.59487532 0.58733211] [0.40512468 0.11493716 0.58733211] [0.88506284 0.29018752 0.58733211] [0.26154198 0.04314581 0.74600122] [0.78160383 0.73845802 0.74600122] [0.95685419 0.21839617 0.74600122] [0.61379149 0.68600746 0.05139856] [0.31399254 0.92778403 0.05139856] [0.07221597 0.38620851 0.05139856] [0.68600746 0.61379149 0.94860144] [0.92778403 0.31399254 0.94860144] [0.38620851 0.07221597 0.94860144] [0.28045816 0.01934079 0.38473189] [0.98065921 0.26111736 0.38473189] [0.73888264 0.71954184 0.38473189] [0.35267413 0.94712482 0.28193478] [0.5944507 0.64732587 0.28193478] [0.05287518 0.4055493 0.28193478] [0.94712482 0.35267413 0.71806522] [0.64732587 0.5944507 0.71806522] [0.4055493 0.05287518 0.71806522] [0.01934079 0.28045816 0.61526811] [0.26111736 0.98065921 0.61526811] [0.71954184 0.73888264 0.61526811] [0.38620851 0.31399254 0.94860144] [0.68600746 0.07221597 0.94860144] [0.92778403 0.61379149 0.94860144] [0.31399254 0.38620851 0.05139856] [0.07221597 0.68600746 0.05139856] [0.61379149 0.92778403 0.05139856] [0.05287518 0.64732587 0.28193478] [0.35267413 0.4055493 0.28193478] [0.5944507 0.94712482 0.28193478] [0.98065921 0.71954184 0.38473189] [0.73888264 0.01934079 0.38473189] [0.28045816 0.26111736 0.38473189] [0.71954184 0.98065921 0.61526811] [0.01934079 0.73888264 0.61526811] [0.26111736 0.28045816 0.61526811] [0.64732587 0.05287518 0.71806522] [0.4055493 0.35267413 0.71806522] [0.94712482 0.5944507 0.71806522] [0.48870168 0.82008876 0.99561215] [0.17991124 0.66861292 0.99561215] [0.33138708 0.51129832 0.99561215] [0.82008876 0.48870168 0.00438785] [0.66861292 0.17991124 0.00438785] [0.51129832 0.33138708 0.00438785] [0.15536835 0.1534221 0.32894548] [0.8465779 0.00194625 0.32894548] [0.99805375 0.84463165 0.32894548] [0.48675543 0.82203501 0.33772119] [0.33527958 0.51324457 0.33772119] [0.17796499 0.66472042 0.33772119] [0.82203501 0.48675543 0.66227881] [0.51324457 0.33527958 0.66227881] [0.66472042 0.17796499 0.66227881] [0.1534221 0.15536835 0.67105452] [0.00194625 0.8465779 0.67105452] [0.84463165 0.99805375 0.67105452] [0.51129832 0.17991124 0.00438785] [0.82008876 0.33138708 0.00438785] [0.66861292 0.48870168 0.00438785] [0.17991124 0.51129832 0.99561215] [0.33138708 0.82008876 0.99561215] [0.48870168 0.66861292 0.99561215] [0.17796499 0.51324457 0.33772119] [0.48675543 0.66472042 0.33772119] [0.33527958 0.82203501 0.33772119] [0.8465779 0.84463165 0.32894548] [0.99805375 0.1534221 0.32894548] [0.15536835 0.00194625 0.32894548] [0.84463165 0.8465779 0.67105452] [0.1534221 0.99805375 0.67105452] [0.00194625 0.15536835 0.67105452] [0.51324457 0.17796499 0.66227881] [0.66472042 0.48675543 0.66227881] [0.82203501 0.33527958 0.66227881]] cellpar = Cell([[9.617887699694808, -5.891677647014672e-18, -8.025603006530637e-34], [-4.808943849847404, 8.329335078681586, -1.6051241212050635e-33], [-1.9420261007612668e-33, -5.6061966012726404e-33, 19.064746396968896]]) forces = [[-2.93577177e-09 1.69496862e-09 -6.26216727e-10] [ 4.61835358e-25 -3.38993725e-09 -6.26216727e-10] [ 2.93577177e-09 1.69496862e-09 -6.26216727e-10] [ 2.93577177e-09 -1.69496862e-09 6.26216727e-10] [-2.93577177e-09 -1.69496862e-09 6.26216727e-10] [-6.26809095e-25 3.38993725e-09 6.26216727e-10] [-2.93577177e-09 1.69496862e-09 -6.26216727e-10] [-4.48988088e-25 -3.38993725e-09 -6.26216727e-10] [ 2.93577177e-09 1.69496862e-09 -6.26216727e-10] [ 2.93577177e-09 -1.69496862e-09 6.26216727e-10] [-2.93577177e-09 -1.69496862e-09 6.26216727e-10] [ 2.00371518e-25 3.38993725e-09 6.26216727e-10] [-2.93577177e-09 1.69496862e-09 -6.26216727e-10] [ 8.75425665e-25 -3.38993725e-09 -6.26216727e-10] [ 2.93577177e-09 1.69496862e-09 -6.26216727e-10] [ 2.93577177e-09 -1.69496862e-09 6.26216727e-10] [-2.93577177e-09 -1.69496862e-09 6.26216727e-10] [-4.82450521e-26 3.38993725e-09 6.26216727e-10] [ 1.20475239e-09 -6.95564118e-10 9.03729069e-09] [ 3.21381989e-25 1.39112824e-09 9.03729069e-09] [-1.20475239e-09 -6.95564118e-10 9.03729069e-09] [-1.20475239e-09 6.95564118e-10 -9.03729069e-09] [ 1.20475239e-09 6.95564118e-10 -9.03729069e-09] [-2.38895120e-25 -1.39112824e-09 -9.03729069e-09] [ 1.20475239e-09 -6.95564118e-10 9.03729069e-09] [ 3.63203405e-25 1.39112824e-09 9.03729069e-09] [-1.20475239e-09 -6.95564118e-10 9.03729069e-09] [-1.20475239e-09 6.95564118e-10 -9.03729069e-09] [ 1.20475239e-09 6.95564118e-10 -9.03729069e-09] [-4.66600982e-25 -1.39112824e-09 -9.03729069e-09] [ 1.20475239e-09 -6.95564118e-10 9.03729069e-09] [ 4.66600982e-25 1.39112824e-09 9.03729069e-09] [-1.20475239e-09 -6.95564118e-10 9.03729069e-09] [-1.20475239e-09 6.95564118e-10 -9.03729069e-09] [ 1.20475239e-09 6.95564118e-10 -9.03729069e-09] [-4.66600982e-25 -1.39112824e-09 -9.03729069e-09] [-2.82049577e-09 1.78377250e-09 4.19831838e-09] [-1.34544419e-10 -3.33450724e-09 4.19831838e-09] [ 2.95504019e-09 1.55073473e-09 4.19831838e-09] [ 2.95504019e-09 -1.55073473e-09 -4.19831838e-09] [-2.82049577e-09 -1.78377250e-09 -4.19831838e-09] [-1.34544419e-10 3.33450724e-09 -4.19831838e-09] [-2.82049577e-09 1.78377250e-09 4.19831838e-09] [-1.34544419e-10 -3.33450724e-09 4.19831838e-09] [ 2.95504019e-09 1.55073473e-09 4.19831838e-09] [ 2.95504019e-09 -1.55073473e-09 -4.19831838e-09] [-2.82049577e-09 -1.78377250e-09 -4.19831838e-09] [-1.34544419e-10 3.33450724e-09 -4.19831838e-09] [-2.82049577e-09 1.78377250e-09 4.19831838e-09] [-1.34544419e-10 -3.33450724e-09 4.19831838e-09] [ 2.95504019e-09 1.55073473e-09 4.19831838e-09] [ 2.95504019e-09 -1.55073473e-09 -4.19831838e-09] [-2.82049577e-09 -1.78377250e-09 -4.19831838e-09] [-1.34544419e-10 3.33450724e-09 -4.19831838e-09] [ 2.82049577e-09 -1.78377250e-09 -4.19831838e-09] [ 1.34544419e-10 3.33450724e-09 -4.19831838e-09] [-2.95504019e-09 -1.55073473e-09 -4.19831838e-09] [-2.95504019e-09 1.55073473e-09 4.19831838e-09] [ 2.82049577e-09 1.78377250e-09 4.19831838e-09] [ 1.34544419e-10 -3.33450724e-09 4.19831838e-09] [ 2.82049577e-09 -1.78377250e-09 -4.19831838e-09] [ 1.34544419e-10 3.33450724e-09 -4.19831838e-09] [-2.95504019e-09 -1.55073473e-09 -4.19831838e-09] [-2.95504019e-09 1.55073473e-09 4.19831838e-09] [ 2.82049577e-09 1.78377250e-09 4.19831838e-09] [ 1.34544419e-10 -3.33450724e-09 4.19831838e-09] [ 2.82049577e-09 -1.78377250e-09 -4.19831838e-09] [ 1.34544419e-10 3.33450724e-09 -4.19831838e-09] [-2.95504019e-09 -1.55073473e-09 -4.19831838e-09] [-2.95504019e-09 1.55073473e-09 4.19831838e-09] [ 2.82049577e-09 1.78377250e-09 4.19831838e-09] [ 1.34544419e-10 -3.33450724e-09 4.19831838e-09] [ 3.50968000e-09 -2.66889693e-09 -2.83871812e-09] [ 5.56492539e-10 4.37392050e-09 -2.83871812e-09] [-4.06617254e-09 -1.70502358e-09 -2.83871812e-09] [-4.06617254e-09 1.70502358e-09 2.83871812e-09] [ 3.50968000e-09 2.66889693e-09 2.83871812e-09] [ 5.56492539e-10 -4.37392050e-09 2.83871812e-09] [ 3.50968000e-09 -2.66889693e-09 -2.83871812e-09] [ 5.56492539e-10 4.37392050e-09 -2.83871812e-09] [-4.06617254e-09 -1.70502358e-09 -2.83871812e-09] [-4.06617254e-09 1.70502358e-09 2.83871812e-09] [ 3.50968000e-09 2.66889693e-09 2.83871812e-09] [ 5.56492539e-10 -4.37392050e-09 2.83871812e-09] [ 3.50968000e-09 -2.66889693e-09 -2.83871812e-09] [ 5.56492539e-10 4.37392050e-09 -2.83871812e-09] [-4.06617254e-09 -1.70502358e-09 -2.83871812e-09] [-4.06617254e-09 1.70502358e-09 2.83871812e-09] [ 3.50968000e-09 2.66889693e-09 2.83871812e-09] [ 5.56492539e-10 -4.37392050e-09 2.83871812e-09] [-3.50968000e-09 2.66889693e-09 2.83871812e-09] [-5.56492539e-10 -4.37392050e-09 2.83871812e-09] [ 4.06617254e-09 1.70502358e-09 2.83871812e-09] [ 4.06617254e-09 -1.70502358e-09 -2.83871812e-09] [-3.50968000e-09 -2.66889693e-09 -2.83871812e-09] [-5.56492539e-10 4.37392050e-09 -2.83871812e-09] [-3.50968000e-09 2.66889693e-09 2.83871812e-09] [-5.56492539e-10 -4.37392050e-09 2.83871812e-09] [ 4.06617254e-09 1.70502358e-09 2.83871812e-09] [ 4.06617254e-09 -1.70502358e-09 -2.83871812e-09] [-3.50968000e-09 -2.66889693e-09 -2.83871812e-09] [-5.56492539e-10 4.37392050e-09 -2.83871812e-09] [-3.50968000e-09 2.66889693e-09 2.83871812e-09] [-5.56492539e-10 -4.37392050e-09 2.83871812e-09] [ 4.06617254e-09 1.70502358e-09 2.83871812e-09] [ 4.06617254e-09 -1.70502358e-09 -2.83871812e-09] [-3.50968000e-09 -2.66889693e-09 -2.83871812e-09] [-5.56492539e-10 4.37392050e-09 -2.83871812e-09] [-2.80618148e-09 6.59642395e-09 -9.08102221e-09] [-4.30957997e-09 -5.72843642e-09 -9.08102221e-09] [ 7.11576145e-09 -8.67987527e-10 -9.08102221e-09] [ 7.11576145e-09 8.67987527e-10 9.08102221e-09] [-2.80618148e-09 -6.59642395e-09 9.08102221e-09] [-4.30957997e-09 5.72843642e-09 9.08102221e-09] [-2.80618148e-09 6.59642395e-09 -9.08102221e-09] [-4.30957997e-09 -5.72843642e-09 -9.08102221e-09] [ 7.11576145e-09 -8.67987527e-10 -9.08102221e-09] [ 7.11576145e-09 8.67987527e-10 9.08102221e-09] [-2.80618148e-09 -6.59642395e-09 9.08102221e-09] [-4.30957997e-09 5.72843642e-09 9.08102221e-09] [-2.80618148e-09 6.59642395e-09 -9.08102221e-09] [-4.30957997e-09 -5.72843642e-09 -9.08102221e-09] [ 7.11576145e-09 -8.67987527e-10 -9.08102221e-09] [ 7.11576145e-09 8.67987527e-10 9.08102221e-09] [-2.80618148e-09 -6.59642395e-09 9.08102221e-09] [-4.30957997e-09 5.72843642e-09 9.08102221e-09] [ 2.80618148e-09 -6.59642395e-09 9.08102221e-09] [ 4.30957997e-09 5.72843642e-09 9.08102221e-09] [-7.11576145e-09 8.67987527e-10 9.08102221e-09] [-7.11576145e-09 -8.67987527e-10 -9.08102221e-09] [ 2.80618148e-09 6.59642395e-09 -9.08102221e-09] [ 4.30957997e-09 -5.72843642e-09 -9.08102221e-09] [ 2.80618148e-09 -6.59642395e-09 9.08102221e-09] [ 4.30957997e-09 5.72843642e-09 9.08102221e-09] [-7.11576145e-09 8.67987527e-10 9.08102221e-09] [-7.11576145e-09 -8.67987527e-10 -9.08102221e-09] [ 2.80618148e-09 6.59642395e-09 -9.08102221e-09] [ 4.30957997e-09 -5.72843642e-09 -9.08102221e-09] [ 2.80618148e-09 -6.59642395e-09 9.08102221e-09] [ 4.30957997e-09 5.72843642e-09 9.08102221e-09] [-7.11576145e-09 8.67987527e-10 9.08102221e-09] [-7.11576145e-09 -8.67987527e-10 -9.08102221e-09] [ 2.80618148e-09 6.59642395e-09 -9.08102221e-09] [ 4.30957997e-09 -5.72843642e-09 -9.08102221e-09] [-2.70536295e-09 -4.56725427e-09 -2.50496987e-09] [ 5.30803970e-09 -5.92859039e-11 -2.50496987e-09] [-2.60267675e-09 4.62654018e-09 -2.50496987e-09] [-2.60267675e-09 -4.62654018e-09 2.50496987e-09] [-2.70536295e-09 4.56725427e-09 2.50496987e-09] [ 5.30803970e-09 5.92859039e-11 2.50496987e-09] [-2.70536295e-09 -4.56725427e-09 -2.50496987e-09] [ 5.30803970e-09 -5.92859039e-11 -2.50496987e-09] [-2.60267675e-09 4.62654018e-09 -2.50496987e-09] [-2.60267675e-09 -4.62654018e-09 2.50496987e-09] [-2.70536295e-09 4.56725427e-09 2.50496987e-09] [ 5.30803970e-09 5.92859039e-11 2.50496987e-09] [-2.70536295e-09 -4.56725427e-09 -2.50496987e-09] [ 5.30803970e-09 -5.92859039e-11 -2.50496987e-09] [-2.60267675e-09 4.62654018e-09 -2.50496987e-09] [-2.60267675e-09 -4.62654018e-09 2.50496987e-09] [-2.70536295e-09 4.56725427e-09 2.50496987e-09] [ 5.30803970e-09 5.92859039e-11 2.50496987e-09] [ 2.70536295e-09 4.56725427e-09 2.50496987e-09] [-5.30803970e-09 5.92859039e-11 2.50496987e-09] [ 2.60267675e-09 -4.62654018e-09 2.50496987e-09] [ 2.60267675e-09 4.62654018e-09 -2.50496987e-09] [ 2.70536295e-09 -4.56725427e-09 -2.50496987e-09] [-5.30803970e-09 -5.92859039e-11 -2.50496987e-09] [ 2.70536295e-09 4.56725427e-09 2.50496987e-09] [-5.30803970e-09 5.92859039e-11 2.50496987e-09] [ 2.60267675e-09 -4.62654018e-09 2.50496987e-09] [ 2.60267675e-09 4.62654018e-09 -2.50496987e-09] [ 2.70536295e-09 -4.56725427e-09 -2.50496987e-09] [-5.30803970e-09 -5.92859039e-11 -2.50496987e-09] [ 2.70536295e-09 4.56725427e-09 2.50496987e-09] [-5.30803970e-09 5.92859039e-11 2.50496987e-09] [ 2.60267675e-09 -4.62654018e-09 2.50496987e-09] [ 2.60267675e-09 4.62654018e-09 -2.50496987e-09] [ 2.70536295e-09 -4.56725427e-09 -2.50496987e-09] [-5.30803970e-09 -5.92859039e-11 -2.50496987e-09]] stress = [ 1.05654656e-10 1.05654656e-10 1.50002274e-12 2.20788551e-33 3.82416988e-33 -2.14042347e-26] energy per atom = -6.977195180133717 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0