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 15:18:20 -1213.344565 2.604486 BFGS: 1 15:18:20 -1217.061310 0.987172 BFGS: 2 15:18:20 -1218.769223 0.796471 BFGS: 3 15:18:20 -1220.349721 0.726807 BFGS: 4 15:18:20 -1221.140135 0.609262 BFGS: 5 15:18:20 -1221.769720 0.498279 BFGS: 6 15:18:20 -1222.032277 0.320396 BFGS: 7 15:18:20 -1222.196014 0.324415 BFGS: 8 15:18:20 -1222.282522 0.351700 BFGS: 9 15:18:20 -1222.333500 0.361394 BFGS: 10 15:18:20 -1222.383838 0.370183 BFGS: 11 15:18:20 -1222.437906 0.386196 BFGS: 12 15:18:20 -1222.483200 0.409680 BFGS: 13 15:18:20 -1222.514498 0.434693 BFGS: 14 15:18:21 -1222.537194 0.457868 BFGS: 15 15:18:21 -1222.558256 0.481294 BFGS: 16 15:18:21 -1222.577625 0.502034 BFGS: 17 15:18:21 -1222.594535 0.515913 BFGS: 18 15:18:21 -1222.610278 0.523135 BFGS: 19 15:18:21 -1222.626336 0.527221 BFGS: 20 15:18:21 -1222.643016 0.529981 BFGS: 21 15:18:21 -1222.660307 0.532049 BFGS: 22 15:18:21 -1222.678135 0.533678 BFGS: 23 15:18:21 -1222.696422 0.534995 BFGS: 24 15:18:21 -1222.715099 0.536078 BFGS: 25 15:18:21 -1222.734108 0.536978 BFGS: 26 15:18:21 -1222.753403 0.537733 BFGS: 27 15:18:21 -1222.772946 0.538368 BFGS: 28 15:18:22 -1222.792706 0.538904 BFGS: 29 15:18:22 -1222.812656 0.539357 BFGS: 30 15:18:22 -1222.832774 0.539739 BFGS: 31 15:18:22 -1222.853043 0.540058 BFGS: 32 15:18:22 -1222.873446 0.540322 BFGS: 33 15:18:22 -1222.893971 0.540538 BFGS: 34 15:18:22 -1222.914605 0.540710 BFGS: 35 15:18:22 -1222.935339 0.540843 BFGS: 36 15:18:22 -1222.956164 0.540940 BFGS: 37 15:18:22 -1222.977072 0.541004 BFGS: 38 15:18:22 -1222.998056 0.541037 BFGS: 39 15:18:22 -1223.019111 0.541042 BFGS: 40 15:18:22 -1223.040231 0.541019 BFGS: 41 15:18:22 -1223.061411 0.540972 BFGS: 42 15:18:22 -1223.082647 0.540901 BFGS: 43 15:18:23 -1223.103935 0.540807 BFGS: 44 15:18:23 -1223.125272 0.540691 BFGS: 45 15:18:23 -1223.146653 0.540555 BFGS: 46 15:18:23 -1223.168076 0.540398 BFGS: 47 15:18:23 -1223.189539 0.540223 BFGS: 48 15:18:23 -1223.211038 0.540028 BFGS: 49 15:18:23 -1223.232572 0.539816 BFGS: 50 15:18:23 -1223.254137 0.539586 BFGS: 51 15:18:23 -1223.275733 0.539339 BFGS: 52 15:18:23 -1223.297357 0.539075 BFGS: 53 15:18:23 -1223.319007 0.538794 BFGS: 54 15:18:23 -1223.340681 0.538498 BFGS: 55 15:18:23 -1223.362379 0.538186 BFGS: 56 15:18:23 -1223.384097 0.537858 BFGS: 57 15:18:23 -1223.405836 0.537515 BFGS: 58 15:18:24 -1223.427593 0.537157 BFGS: 59 15:18:24 -1223.449367 0.536784 BFGS: 60 15:18:24 -1223.471156 0.536397 BFGS: 61 15:18:24 -1223.492961 0.535995 BFGS: 62 15:18:24 -1223.514778 0.535579 BFGS: 63 15:18:24 -1223.536608 0.535149 BFGS: 64 15:18:24 -1223.558448 0.534705 BFGS: 65 15:18:24 -1223.580298 0.534247 BFGS: 66 15:18:24 -1223.602158 0.533775 BFGS: 67 15:18:24 -1223.624024 0.533290 BFGS: 68 15:18:24 -1223.645898 0.532791 BFGS: 69 15:18:24 -1223.667777 0.532279 BFGS: 70 15:18:24 -1223.689661 0.531753 BFGS: 71 15:18:24 -1223.711549 0.531215 BFGS: 72 15:18:24 -1223.733440 0.530663 BFGS: 73 15:18:25 -1223.755333 0.530098 BFGS: 74 15:18:25 -1223.777226 0.529520 BFGS: 75 15:18:25 -1223.799120 0.528929 BFGS: 76 15:18:25 -1223.821013 0.528326 BFGS: 77 15:18:25 -1223.842905 0.527709 BFGS: 78 15:18:25 -1223.864794 0.527080 BFGS: 79 15:18:25 -1223.886680 0.526438 BFGS: 80 15:18:25 -1223.908562 0.525784 BFGS: 81 15:18:25 -1223.930439 0.525117 BFGS: 82 15:18:25 -1223.952310 0.524438 BFGS: 83 15:18:25 -1223.974175 0.523746 BFGS: 84 15:18:25 -1223.996033 0.523042 BFGS: 85 15:18:25 -1224.017883 0.522325 BFGS: 86 15:18:25 -1224.039723 0.521596 BFGS: 87 15:18:25 -1224.061555 0.520855 BFGS: 88 15:18:26 -1224.083376 0.520102 BFGS: 89 15:18:26 -1224.105186 0.519337 BFGS: 90 15:18:26 -1224.126984 0.518559 BFGS: 91 15:18:26 -1224.148770 0.517769 BFGS: 92 15:18:26 -1224.170542 0.516967 BFGS: 93 15:18:26 -1224.192301 0.516154 BFGS: 94 15:18:26 -1224.214045 0.515328 BFGS: 95 15:18:26 -1224.235773 0.514490 BFGS: 96 15:18:26 -1224.257486 0.513641 BFGS: 97 15:18:26 -1224.279182 0.512779 BFGS: 98 15:18:26 -1224.300861 0.511906 BFGS: 99 15:18:26 -1224.322521 0.511020 BFGS: 100 15:18:26 -1224.344163 0.510123 BFGS: 101 15:18:26 -1224.365786 0.509215 BFGS: 102 15:18:27 -1224.387388 0.508294 BFGS: 103 15:18:27 -1224.408969 0.507362 BFGS: 104 15:18:27 -1224.430530 0.506418 BFGS: 105 15:18:27 -1224.452068 0.505463 BFGS: 106 15:18:27 -1224.473584 0.504496 BFGS: 107 15:18:27 -1224.495076 0.503518 BFGS: 108 15:18:27 -1224.516544 0.502528 BFGS: 109 15:18:27 -1224.537988 0.501526 BFGS: 110 15:18:27 -1224.559406 0.500513 BFGS: 111 15:18:27 -1224.580799 0.499489 BFGS: 112 15:18:27 -1224.602166 0.498453 BFGS: 113 15:18:27 -1224.623505 0.497405 BFGS: 114 15:18:27 -1224.644816 0.496347 BFGS: 115 15:18:27 -1224.666100 0.495277 BFGS: 116 15:18:27 -1224.687354 0.494196 BFGS: 117 15:18:28 -1224.708579 0.493103 BFGS: 118 15:18:28 -1224.729774 0.492000 BFGS: 119 15:18:28 -1224.750938 0.490885 BFGS: 120 15:18:28 -1224.772071 0.489759 BFGS: 121 15:18:28 -1224.793173 0.488622 BFGS: 122 15:18:28 -1224.814241 0.487474 BFGS: 123 15:18:28 -1224.835277 0.486314 BFGS: 124 15:18:28 -1224.856279 0.485144 BFGS: 125 15:18:28 -1224.877247 0.483963 BFGS: 126 15:18:28 -1224.898181 0.482770 BFGS: 127 15:18:28 -1224.919079 0.481567 BFGS: 128 15:18:28 -1224.939941 0.480353 BFGS: 129 15:18:28 -1224.960767 0.479128 BFGS: 130 15:18:28 -1224.981555 0.477892 BFGS: 131 15:18:29 -1225.002307 0.476646 BFGS: 132 15:18:29 -1225.023020 0.475388 BFGS: 133 15:18:29 -1225.043694 0.474120 BFGS: 134 15:18:29 -1225.064329 0.472841 BFGS: 135 15:18:29 -1225.084925 0.471552 BFGS: 136 15:18:29 -1225.105480 0.470252 BFGS: 137 15:18:29 -1225.125995 0.468941 BFGS: 138 15:18:29 -1225.146468 0.467620 BFGS: 139 15:18:29 -1225.166899 0.466288 BFGS: 140 15:18:29 -1225.187288 0.464946 BFGS: 141 15:18:29 -1225.207633 0.463593 BFGS: 142 15:18:29 -1225.227936 0.462230 BFGS: 143 15:18:29 -1225.248194 0.460856 BFGS: 144 15:18:29 -1225.268407 0.459473 BFGS: 145 15:18:30 -1225.288576 0.458078 BFGS: 146 15:18:30 -1225.308699 0.456674 BFGS: 147 15:18:30 -1225.328776 0.455260 BFGS: 148 15:18:30 -1225.348806 0.453835 BFGS: 149 15:18:30 -1225.368789 0.452400 BFGS: 150 15:18:30 -1225.388724 0.450955 BFGS: 151 15:18:30 -1225.408612 0.449500 BFGS: 152 15:18:30 -1225.428450 0.448035 BFGS: 153 15:18:30 -1225.448240 0.446560 BFGS: 154 15:18:30 -1225.467979 0.445075 BFGS: 155 15:18:30 -1225.487669 0.443581 BFGS: 156 15:18:30 -1225.507307 0.442076 BFGS: 157 15:18:30 -1225.526895 0.440562 BFGS: 158 15:18:30 -1225.546431 0.439038 BFGS: 159 15:18:31 -1225.565914 0.437504 BFGS: 160 15:18:31 -1225.585345 0.435960 BFGS: 161 15:18:31 -1225.604723 0.434407 BFGS: 162 15:18:31 -1225.624047 0.432845 BFGS: 163 15:18:31 -1225.643318 0.431273 BFGS: 164 15:18:31 -1225.662533 0.429691 BFGS: 165 15:18:31 -1225.681693 0.428101 BFGS: 166 15:18:31 -1225.700798 0.426500 BFGS: 167 15:18:31 -1225.719847 0.424891 BFGS: 168 15:18:31 -1225.738839 0.423272 BFGS: 169 15:18:31 -1225.757774 0.421644 BFGS: 170 15:18:31 -1225.776651 0.420007 BFGS: 171 15:18:31 -1225.795471 0.418361 BFGS: 172 15:18:31 -1225.814232 0.416706 BFGS: 173 15:18:32 -1225.832935 0.415042 BFGS: 174 15:18:32 -1225.851578 0.413369 BFGS: 175 15:18:32 -1225.870161 0.411687 BFGS: 176 15:18:32 -1225.888684 0.409996 BFGS: 177 15:18:32 -1225.907146 0.408297 BFGS: 178 15:18:32 -1225.925547 0.406589 BFGS: 179 15:18:32 -1225.943887 0.404872 BFGS: 180 15:18:32 -1225.962164 0.403147 BFGS: 181 15:18:32 -1225.980379 0.401413 BFGS: 182 15:18:32 -1225.998531 0.399671 BFGS: 183 15:18:32 -1226.016619 0.397921 BFGS: 184 15:18:32 -1226.034644 0.396162 BFGS: 185 15:18:32 -1226.052604 0.394395 BFGS: 186 15:18:33 -1226.070500 0.392620 BFGS: 187 15:18:33 -1226.088330 0.390836 BFGS: 188 15:18:33 -1226.106095 0.389045 BFGS: 189 15:18:33 -1226.123793 0.387246 BFGS: 190 15:18:33 -1226.141426 0.385438 BFGS: 191 15:18:33 -1226.158991 0.383623 BFGS: 192 15:18:33 -1226.176489 0.381801 BFGS: 193 15:18:33 -1226.193920 0.379970 BFGS: 194 15:18:33 -1226.211282 0.378132 BFGS: 195 15:18:33 -1226.228576 0.376286 BFGS: 196 15:18:33 -1226.245801 0.374433 BFGS: 197 15:18:33 -1226.262956 0.372573 BFGS: 198 15:18:33 -1226.280042 0.370705 BFGS: 199 15:18:33 -1226.297058 0.368830 BFGS: 200 15:18:34 -1226.314003 0.366948 BFGS: 201 15:18:34 -1226.330877 0.365059 BFGS: 202 15:18:34 -1226.347680 0.363163 BFGS: 203 15:18:34 -1226.364411 0.361260 BFGS: 204 15:18:34 -1226.381069 0.359350 BFGS: 205 15:18:34 -1226.397656 0.357433 BFGS: 206 15:18:34 -1226.414169 0.355510 BFGS: 207 15:18:34 -1226.430609 0.353580 BFGS: 208 15:18:34 -1226.446976 0.351644 BFGS: 209 15:18:34 -1226.463269 0.349701 BFGS: 210 15:18:34 -1226.479487 0.347752 BFGS: 211 15:18:34 -1226.495630 0.345797 BFGS: 212 15:18:34 -1226.511699 0.343836 BFGS: 213 15:18:34 -1226.527691 0.341869 BFGS: 214 15:18:35 -1226.543609 0.339896 BFGS: 215 15:18:35 -1226.559450 0.337917 BFGS: 216 15:18:35 -1226.575214 0.335932 BFGS: 217 15:18:35 -1226.590902 0.333942 BFGS: 218 15:18:35 -1226.606512 0.331946 BFGS: 219 15:18:35 -1226.622045 0.329945 BFGS: 220 15:18:35 -1226.637500 0.327939 BFGS: 221 15:18:35 -1226.652877 0.325927 BFGS: 222 15:18:35 -1226.668175 0.323910 BFGS: 223 15:18:35 -1226.683395 0.321889 BFGS: 224 15:18:35 -1226.698536 0.319862 BFGS: 225 15:18:35 -1226.713597 0.317831 BFGS: 226 15:18:35 -1226.728578 0.315795 BFGS: 227 15:18:36 -1226.743480 0.313755 BFGS: 228 15:18:36 -1226.758301 0.311710 BFGS: 229 15:18:36 -1226.773041 0.309661 BFGS: 230 15:18:36 -1226.787701 0.307608 BFGS: 231 15:18:36 -1226.802279 0.305551 BFGS: 232 15:18:36 -1226.816777 0.303490 BFGS: 233 15:18:36 -1226.831192 0.301426 BFGS: 234 15:18:36 -1226.845525 0.299357 BFGS: 235 15:18:36 -1226.859776 0.297285 BFGS: 236 15:18:36 -1226.873945 0.295210 BFGS: 237 15:18:36 -1226.888031 0.293132 BFGS: 238 15:18:36 -1226.902034 0.291050 BFGS: 239 15:18:36 -1226.915954 0.288966 BFGS: 240 15:18:36 -1226.929791 0.286879 BFGS: 241 15:18:37 -1226.943543 0.284789 BFGS: 242 15:18:37 -1226.957212 0.282697 BFGS: 243 15:18:37 -1226.970797 0.280602 BFGS: 244 15:18:37 -1226.984298 0.278506 BFGS: 245 15:18:37 -1226.997714 0.276407 BFGS: 246 15:18:37 -1227.011046 0.274307 BFGS: 247 15:18:37 -1227.024293 0.272205 BFGS: 248 15:18:37 -1227.037455 0.270101 BFGS: 249 15:18:37 -1227.050531 0.267996 BFGS: 250 15:18:37 -1227.063523 0.265890 BFGS: 251 15:18:37 -1227.076429 0.263783 BFGS: 252 15:18:37 -1227.089249 0.261675 BFGS: 253 15:18:37 -1227.101983 0.259567 BFGS: 254 15:18:38 -1227.114632 0.257458 BFGS: 255 15:18:38 -1227.127195 0.255349 BFGS: 256 15:18:38 -1227.139671 0.253240 BFGS: 257 15:18:38 -1227.152062 0.251131 BFGS: 258 15:18:38 -1227.164366 0.249023 BFGS: 259 15:18:38 -1227.176583 0.246915 BFGS: 260 15:18:38 -1227.188715 0.244808 BFGS: 261 15:18:38 -1227.200759 0.242703 BFGS: 262 15:18:38 -1227.212717 0.240598 BFGS: 263 15:18:38 -1227.224589 0.238495 BFGS: 264 15:18:38 -1227.236374 0.236394 BFGS: 265 15:18:38 -1227.248072 0.234295 BFGS: 266 15:18:38 -1227.259684 0.232199 BFGS: 267 15:18:39 -1227.271209 0.230105 BFGS: 268 15:18:39 -1227.282647 0.228013 BFGS: 269 15:18:39 -1227.293999 0.225925 BFGS: 270 15:18:39 -1227.305264 0.223840 BFGS: 271 15:18:39 -1227.316442 0.221759 BFGS: 272 15:18:39 -1227.327534 0.219682 BFGS: 273 15:18:39 -1227.338539 0.217609 BFGS: 274 15:18:39 -1227.349459 0.215541 BFGS: 275 15:18:39 -1227.360292 0.213477 BFGS: 276 15:18:39 -1227.371038 0.211419 BFGS: 277 15:18:39 -1227.381699 0.209366 BFGS: 278 15:18:39 -1227.392274 0.207319 BFGS: 279 15:18:39 -1227.402763 0.205279 BFGS: 280 15:18:40 -1227.413167 0.203245 BFGS: 281 15:18:40 -1227.423486 0.201218 BFGS: 282 15:18:40 -1227.433719 0.199199 BFGS: 283 15:18:40 -1227.443867 0.197188 BFGS: 284 15:18:40 -1227.453931 0.195184 BFGS: 285 15:18:40 -1227.463911 0.193190 BFGS: 286 15:18:40 -1227.473806 0.191204 BFGS: 287 15:18:40 -1227.483618 0.189228 BFGS: 288 15:18:40 -1227.493346 0.187263 BFGS: 289 15:18:40 -1227.502991 0.185307 BFGS: 290 15:18:40 -1227.512553 0.183363 BFGS: 291 15:18:40 -1227.522033 0.181431 BFGS: 292 15:18:40 -1227.531430 0.179510 BFGS: 293 15:18:41 -1227.540747 0.177602 BFGS: 294 15:18:41 -1227.549982 0.175708 BFGS: 295 15:18:41 -1227.559137 0.173827 BFGS: 296 15:18:41 -1227.568211 0.171962 BFGS: 297 15:18:41 -1227.577206 0.170111 BFGS: 298 15:18:41 -1227.586122 0.168276 BFGS: 299 15:18:41 -1227.594960 0.166458 BFGS: 300 15:18:41 -1227.603720 0.164657 BFGS: 301 15:18:41 -1227.612402 0.162874 BFGS: 302 15:18:41 -1227.621009 0.161110 BFGS: 303 15:18:41 -1227.629540 0.159366 BFGS: 304 15:18:41 -1227.637995 0.157643 BFGS: 305 15:18:41 -1227.646377 0.155941 BFGS: 306 15:18:42 -1227.654686 0.154262 BFGS: 307 15:18:42 -1227.662922 0.152606 BFGS: 308 15:18:42 -1227.671086 0.150975 BFGS: 309 15:18:42 -1227.679181 0.149370 BFGS: 310 15:18:42 -1227.687205 0.147791 BFGS: 311 15:18:42 -1227.695162 0.146240 BFGS: 312 15:18:42 -1227.703051 0.144719 BFGS: 313 15:18:42 -1227.710874 0.143228 BFGS: 314 15:18:42 -1227.718632 0.142551 BFGS: 315 15:18:42 -1227.726327 0.142747 BFGS: 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15:19:40 -1254.617568 0.141929 BFGS: 1022 15:19:40 -1254.633080 0.144746 BFGS: 1023 15:19:41 -1254.648199 0.147332 BFGS: 1024 15:19:41 -1254.661977 0.149497 BFGS: 1025 15:19:41 -1254.674741 0.151282 BFGS: 1026 15:19:41 -1254.686753 0.152721 BFGS: 1027 15:19:41 -1254.698219 0.153843 BFGS: 1028 15:19:41 -1254.709304 0.154674 BFGS: 1029 15:19:41 -1254.720141 0.155236 BFGS: 1030 15:19:41 -1254.730834 0.155550 BFGS: 1031 15:19:41 -1254.741468 0.155632 BFGS: 1032 15:19:41 -1254.752111 0.155495 BFGS: 1033 15:19:41 -1254.762821 0.155154 BFGS: 1034 15:19:41 -1254.773644 0.154616 BFGS: 1035 15:19:41 -1254.784621 0.153891 BFGS: 1036 15:19:42 -1254.795787 0.152985 BFGS: 1037 15:19:42 -1254.807174 0.151904 BFGS: 1038 15:19:42 -1254.818811 0.150651 BFGS: 1039 15:19:42 -1254.830726 0.149229 BFGS: 1040 15:19:42 -1254.842947 0.147638 BFGS: 1041 15:19:42 -1254.855500 0.145879 BFGS: 1042 15:19:42 -1254.868417 0.146255 BFGS: 1043 15:19:42 -1254.881726 0.152830 BFGS: 1044 15:19:42 -1254.895462 0.159185 BFGS: 1045 15:19:42 -1254.909663 0.165329 BFGS: 1046 15:19:42 -1254.924371 0.171270 BFGS: 1047 15:19:42 -1254.939634 0.177014 BFGS: 1048 15:19:42 -1254.955510 0.182570 BFGS: 1049 15:19:43 -1254.972067 0.187941 BFGS: 1050 15:19:43 -1254.989386 0.193134 BFGS: 1051 15:19:43 -1255.007569 0.198154 BFGS: 1052 15:19:43 -1255.026740 0.203005 BFGS: 1053 15:19:43 -1255.047063 0.207694 BFGS: 1054 15:19:43 -1255.068749 0.212225 BFGS: 1055 15:19:43 -1255.092092 0.216609 BFGS: 1056 15:19:43 -1255.117507 0.220857 BFGS: 1057 15:19:43 -1255.145628 0.224993 BFGS: 1058 15:19:43 -1255.177503 0.229062 BFGS: 1059 15:19:43 -1255.214610 0.233117 BFGS: 1060 15:19:43 -1255.244471 0.235612 BFGS: 1061 15:19:44 -1255.269734 0.236802 BFGS: 1062 15:19:44 -1255.292099 0.236931 BFGS: 1063 15:19:44 -1255.312620 0.236214 BFGS: 1064 15:19:44 -1255.331940 0.234824 BFGS: 1065 15:19:44 -1255.350449 0.232896 BFGS: 1066 15:19:44 -1255.368381 0.230536 BFGS: 1067 15:19:44 -1255.385882 0.227823 BFGS: 1068 15:19:44 -1255.403039 0.224822 BFGS: 1069 15:19:44 -1255.419902 0.221580 BFGS: 1070 15:19:44 -1255.436501 0.218137 BFGS: 1071 15:19:44 -1255.452853 0.214526 BFGS: 1072 15:19:44 -1255.468964 0.210771 BFGS: 1073 15:19:45 -1255.484834 0.206896 BFGS: 1074 15:19:45 -1255.500461 0.202919 BFGS: 1075 15:19:45 -1255.515840 0.198855 BFGS: 1076 15:19:45 -1255.530963 0.194718 BFGS: 1077 15:19:45 -1255.545825 0.190519 BFGS: 1078 15:19:45 -1255.560417 0.186268 BFGS: 1079 15:19:45 -1255.574732 0.181974 BFGS: 1080 15:19:45 -1255.588765 0.177645 BFGS: 1081 15:19:45 -1255.602452 0.173305 BFGS: 1082 15:19:45 -1255.615780 0.168963 BFGS: 1083 15:19:45 -1255.628761 0.164620 BFGS: 1084 15:19:46 -1255.641406 0.160277 BFGS: 1085 15:19:46 -1255.653723 0.155934 BFGS: 1086 15:19:46 -1255.665718 0.151591 BFGS: 1087 15:19:46 -1255.677395 0.147248 BFGS: 1088 15:19:46 -1255.688760 0.142906 BFGS: 1089 15:19:46 -1255.699814 0.138564 BFGS: 1090 15:19:46 -1255.710561 0.134223 BFGS: 1091 15:19:46 -1255.721001 0.129882 BFGS: 1092 15:19:46 -1255.731137 0.125542 BFGS: 1093 15:19:46 -1255.740968 0.121202 BFGS: 1094 15:19:46 -1255.750496 0.116862 BFGS: 1095 15:19:47 -1255.759720 0.112523 BFGS: 1096 15:19:47 -1255.768641 0.108182 BFGS: 1097 15:19:47 -1255.777258 0.103842 BFGS: 1098 15:19:47 -1255.785571 0.099500 BFGS: 1099 15:19:47 -1255.793580 0.095158 BFGS: 1100 15:19:47 -1255.801284 0.090815 BFGS: 1101 15:19:47 -1255.808682 0.086470 BFGS: 1102 15:19:47 -1255.815774 0.082123 BFGS: 1103 15:19:47 -1255.822558 0.077775 BFGS: 1104 15:19:47 -1255.829035 0.073424 BFGS: 1105 15:19:47 -1255.835203 0.069072 BFGS: 1106 15:19:47 -1255.841061 0.064718 BFGS: 1107 15:19:47 -1255.846608 0.060361 BFGS: 1108 15:19:48 -1255.851844 0.056002 BFGS: 1109 15:19:48 -1255.856768 0.051641 BFGS: 1110 15:19:48 -1255.861378 0.047279 BFGS: 1111 15:19:48 -1255.865672 0.042916 BFGS: 1112 15:19:48 -1255.869641 0.038562 BFGS: 1113 15:19:48 -1255.873287 0.036293 BFGS: 1114 15:19:48 -1255.876608 0.035530 BFGS: 1115 15:19:48 -1255.879608 0.034674 BFGS: 1116 15:19:48 -1255.882285 0.033715 BFGS: 1117 15:19:48 -1255.884643 0.032642 BFGS: 1118 15:19:48 -1255.886685 0.031436 BFGS: 1119 15:19:48 -1255.888413 0.030076 BFGS: 1120 15:19:48 -1255.889833 0.028669 BFGS: 1121 15:19:49 -1255.890955 0.027083 BFGS: 1122 15:19:49 -1255.891791 0.025230 BFGS: 1123 15:19:49 -1255.892371 0.022974 BFGS: 1124 15:19:49 -1255.892761 0.019955 BFGS: 1125 15:19:49 -1255.893048 0.017343 BFGS: 1126 15:19:49 -1255.893760 0.011521 BFGS: 1127 15:19:49 -1255.894485 0.007639 BFGS: 1128 15:19:49 -1255.894916 0.007510 BFGS: 1129 15:19:49 -1255.895038 0.006913 BFGS: 1130 15:19:49 -1255.895064 0.005378 BFGS: 1131 15:19:49 -1255.895084 0.003722 BFGS: 1132 15:19:49 -1255.895103 0.002261 BFGS: 1133 15:19:50 -1255.895115 0.002597 BFGS: 1134 15:19:50 -1255.895122 0.002237 BFGS: 1135 15:19:50 -1255.895127 0.001699 BFGS: 1136 15:19:50 -1255.895130 0.001093 BFGS: 1137 15:19:50 -1255.895131 0.000552 BFGS: 1138 15:19:50 -1255.895132 0.000324 BFGS: 1139 15:19:50 -1255.895132 0.000237 BFGS: 1140 15:19:50 -1255.895132 0.000212 BFGS: 1141 15:19:50 -1255.895132 0.000170 BFGS: 1142 15:19:50 -1255.895132 0.000114 BFGS: 1143 15:19:50 -1255.895132 0.000054 BFGS: 1144 15:19:50 -1255.895132 0.000029 BFGS: 1145 15:19:51 -1255.895132 0.000021 BFGS: 1146 15:19:51 -1255.895132 0.000015 BFGS: 1147 15:19:51 -1255.895132 0.000011 BFGS: 1148 15:19:51 -1255.895132 0.000011 BFGS: 1149 15:19:51 -1255.895132 0.000010 BFGS: 1150 15:19:51 -1255.895132 0.000005 BFGS: 1151 15:19:51 -1255.895132 0.000002 BFGS: 1152 15:19:51 -1255.895132 0.000001 BFGS: 1153 15:19:51 -1255.895132 0.000001 BFGS: 1154 15:19:51 -1255.895132 0.000001 BFGS: 1155 15:19:51 -1255.895132 0.000000 BFGS: 1156 15:19:51 -1255.895132 0.000000 BFGS: 1157 15:19:51 -1255.895132 0.000000 BFGS: 1158 15:19:52 -1255.895132 0.000000 BFGS: 1159 15:19:52 -1255.895132 0.000000 BFGS: 1160 15:19:52 -1255.895132 0.000000 BFGS: 1161 15:19:52 -1255.895132 0.000000 BFGS: 1162 15:19:52 -1255.895132 0.000000 BFGS: 1163 15:19:52 -1255.895132 0.000000 Minimization converged after 1163 steps. Maximum force component: 8.827294536802736e-09 eV/Angstrom Maximum stress component: 1.009785001982779e-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([[9.617887699675405, -8.247678718357924e-18, -4.035337455031086e-32], [-4.808943849837703, 8.32933507866478, -8.070686902274534e-32], [-9.764301685481247e-32, -2.8187378938073313e-31, 19.064746396976492]]) forces = [[-2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 4.16496529e-25 -3.39466258e-09 -6.07833719e-10] [ 2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-1.67879959e-25 3.39466258e-09 6.07833719e-10] [-2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 1.67879959e-25 -3.39466258e-09 -6.07833719e-10] [ 2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-6.65113099e-25 3.39466258e-09 6.07833719e-10] [-2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.90622315e-27 -3.39466258e-09 -6.07833719e-10] [ 2.93986403e-09 1.69733129e-09 -6.07833719e-10] [ 2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.93986403e-09 -1.69733129e-09 6.07833719e-10] [-2.90622315e-27 3.39466258e-09 6.07833719e-10] [ 1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.56619774e-26 1.48840756e-09 8.59333258e-09] [-1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.28899875e-09 7.44203778e-10 -8.59333258e-09] [ 1.28899875e-09 7.44203778e-10 -8.59333258e-09] [-1.08646308e-25 -1.48840756e-09 -8.59333258e-09] [ 1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.39970262e-25 1.48840756e-09 8.59333258e-09] [-1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.28899875e-09 7.44203778e-10 -8.59333258e-09] [ 1.28899875e-09 7.44203778e-10 -8.59333258e-09] [-2.94530752e-25 -1.48840756e-09 -8.59333258e-09] [ 1.28899875e-09 -7.44203778e-10 8.59333258e-09] [ 2.94530752e-25 1.48840756e-09 8.59333258e-09] [-1.28899875e-09 -7.44203778e-10 8.59333258e-09] [-1.28899875e-09 7.44203778e-10 -8.59333258e-09] [ 1.28899875e-09 7.44203778e-10 -8.59333258e-09] [-8.77355992e-26 -1.48840756e-09 -8.59333258e-09] [-2.71617295e-09 1.64659868e-09 4.04503677e-09] [-6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [-6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.71617295e-09 1.64659868e-09 4.04503677e-09] [-6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [-6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.71617295e-09 1.64659868e-09 4.04503677e-09] [-6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [-6.79098073e-11 3.17557412e-09 -4.04503677e-09] [ 2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [ 6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.71617295e-09 1.64659868e-09 4.04503677e-09] [ 6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [ 6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.71617295e-09 1.64659868e-09 4.04503677e-09] [ 6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 2.71617295e-09 -1.64659868e-09 -4.04503677e-09] [ 6.79098073e-11 3.17557412e-09 -4.04503677e-09] [-2.78408276e-09 -1.52897544e-09 -4.04503677e-09] [-2.78408276e-09 1.52897544e-09 4.04503677e-09] [ 2.71617295e-09 1.64659868e-09 4.04503677e-09] [ 6.79098073e-11 -3.17557412e-09 4.04503677e-09] [ 3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [ 5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 3.51210329e-09 2.67449949e-09 2.82633065e-09] [ 5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [ 5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 3.51210329e-09 2.67449949e-09 2.82633065e-09] [ 5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [ 5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 3.51210329e-09 2.67449949e-09 2.82633065e-09] [ 5.60132859e-10 -4.37882042e-09 2.82633065e-09] [-3.51210329e-09 2.67449949e-09 2.82633065e-09] [-5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [-5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-3.51210329e-09 2.67449949e-09 2.82633065e-09] [-5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [-5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-3.51210329e-09 2.67449949e-09 2.82633065e-09] [-5.60132859e-10 -4.37882042e-09 2.82633065e-09] [ 4.07223615e-09 1.70432092e-09 2.82633065e-09] [ 4.07223615e-09 -1.70432092e-09 -2.82633065e-09] [-3.51210329e-09 -2.67449949e-09 -2.82633065e-09] [-5.60132859e-10 4.37882042e-09 -2.82633065e-09] [-2.72683483e-09 6.39631029e-09 -8.82729454e-09] [-4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 6.90278462e-09 8.36646915e-10 8.82729454e-09] [-2.72683483e-09 -6.39631029e-09 8.82729454e-09] [-4.17594979e-09 5.55966338e-09 8.82729454e-09] [-2.72683483e-09 6.39631029e-09 -8.82729454e-09] [-4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 6.90278462e-09 8.36646915e-10 8.82729454e-09] [-2.72683483e-09 -6.39631029e-09 8.82729454e-09] [-4.17594979e-09 5.55966338e-09 8.82729454e-09] [-2.72683483e-09 6.39631029e-09 -8.82729454e-09] [-4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 6.90278462e-09 8.36646915e-10 8.82729454e-09] [-2.72683483e-09 -6.39631029e-09 8.82729454e-09] [-4.17594979e-09 5.55966338e-09 8.82729454e-09] [ 2.72683483e-09 -6.39631029e-09 8.82729454e-09] [ 4.17594979e-09 5.55966338e-09 8.82729454e-09] [-6.90278462e-09 8.36646915e-10 8.82729454e-09] [-6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 2.72683483e-09 6.39631029e-09 -8.82729454e-09] [ 4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 2.72683483e-09 -6.39631029e-09 8.82729454e-09] [ 4.17594979e-09 5.55966338e-09 8.82729454e-09] [-6.90278462e-09 8.36646915e-10 8.82729454e-09] [-6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 2.72683483e-09 6.39631029e-09 -8.82729454e-09] [ 4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [ 2.72683483e-09 -6.39631029e-09 8.82729454e-09] [ 4.17594979e-09 5.55966338e-09 8.82729454e-09] [-6.90278462e-09 8.36646915e-10 8.82729454e-09] [-6.90278462e-09 -8.36646915e-10 -8.82729454e-09] [ 2.72683483e-09 6.39631029e-09 -8.82729454e-09] [ 4.17594979e-09 -5.55966338e-09 -8.82729454e-09] [-2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [ 4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [-2.36285367e-09 4.30179766e-09 -2.27196269e-09] [-2.36285367e-09 -4.30179766e-09 2.27196269e-09] [-2.54403922e-09 4.19719013e-09 2.27196269e-09] [ 4.90689289e-09 1.04607526e-10 2.27196269e-09] [-2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [ 4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [-2.36285367e-09 4.30179766e-09 -2.27196269e-09] [-2.36285367e-09 -4.30179766e-09 2.27196269e-09] [-2.54403922e-09 4.19719013e-09 2.27196269e-09] [ 4.90689289e-09 1.04607526e-10 2.27196269e-09] [-2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [ 4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [-2.36285367e-09 4.30179766e-09 -2.27196269e-09] [-2.36285367e-09 -4.30179766e-09 2.27196269e-09] [-2.54403922e-09 4.19719013e-09 2.27196269e-09] [ 4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.54403922e-09 4.19719013e-09 2.27196269e-09] [-4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.36285367e-09 -4.30179766e-09 2.27196269e-09] [ 2.36285367e-09 4.30179766e-09 -2.27196269e-09] [ 2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [-4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [ 2.54403922e-09 4.19719013e-09 2.27196269e-09] [-4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.36285367e-09 -4.30179766e-09 2.27196269e-09] [ 2.36285367e-09 4.30179766e-09 -2.27196269e-09] [ 2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [-4.90689289e-09 -1.04607526e-10 -2.27196269e-09] [ 2.54403922e-09 4.19719013e-09 2.27196269e-09] [-4.90689289e-09 1.04607526e-10 2.27196269e-09] [ 2.36285367e-09 -4.30179766e-09 2.27196269e-09] [ 2.36285367e-09 4.30179766e-09 -2.27196269e-09] [ 2.54403922e-09 -4.19719013e-09 -2.27196269e-09] [-4.90689289e-09 -1.04607526e-10 -2.27196269e-09]] stress = [ 1.00978500e-10 1.00978500e-10 4.73955081e-12 -2.20788551e-33 7.62511891e-43 5.51776110e-26] energy per atom = -6.977195180133722 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0